N- (1, 1- dimethylethyl) -β- Alanine ethyl ester - CAS 1462-98-2

Catalog:	BB067332
Product Name:	N- (1, 1- dimethylethyl) -β- Alanine ethyl ester
CAS:	1462-98-2
Synonyms:	N-tert-butyl-β-Alanine ethyl ester, Ethyl 3- (tert- butylamino) propanoate

Technical Data

IUPAC Name:	ethyl 3-(tert-butylamino)propanoate
Description:	N- (1, 1- dimethylethyl) -β- Alanine ethyl ester can be found as a reagent used in the synthesis process of benzopyrans1 and strained β- lactam2.
Molecular Weight:	173.25
Molecular Formula:	C9H19NO2
Canonical SMILES:	CCOC(=O)CCNC(C)(C)C
InChI:	InChI=1S/C9H19NO2/c1-5-12-8(11)6-7-10-9(2,3)4/h10H,5-7H2,1-4H3
InChI Key:	MRBYLBKVCAGYBL-UHFFFAOYSA-N
References:	1. Bollikolla, H.B., et al. Asian J. Org. Chem., 6, 1598-1603 (2017)2. Willcox, D., et al. Science., 354, 851-857 (2016).

Complexity:	138
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	173.141578849
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	173.141578849
Rotatable Bond Count:	6
Topological Polar Surface Area:	38.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1