1-(1,1-Dimethylethyl) (2S)-4,4-Dimethyl-1,2-Pyrrolidinedicarboxylate

CAS: 1001353-87-2 | C12H21NO4

Loading 3D structure...

CAS Registry Number: 1001353-87-2

Molecular Formula: C12H21NO4

Molecular Mass: 243.30 g/mol

1-(1,1-Dimethylethyl) (2S)-4,4-Dimethyl-1,2-Pyrrolidinedicarboxylate

1,2-Pyrrolidinedicarboxylic acid, 4,4-dimethyl-, 1-(1,1-dimethylethyl) ester, (2S)-

1-(1,1-Dimethylethyl) (2S)-4,4-dimethyl-1,2-pyrrolidinedicarboxylate

(2S)-1-[(tert-Butoxy)carbonyl]-4,4-dimethylpyrrolidine-2-carboxylic acid

(S)-1-(tert-Butoxycarbonyl)-4,4-dimethylpyrrolidine-2-carboxylicacid

CC1(C)C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1

InChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-7-12(4,5)6-8(13)9(14)15/h8H,6-7H2,1-5H3,(H,14,15)/t8-/m0/s1

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	243.30 g/mol	CAS Common Chemistry
	243.30299999999994 g/mol	RDKit
	243.147058152 g/mol	RDKit
Canonical SMILES	O=C(OC(C)(C)C)N1CC(C)(C)CC1C(=O)O	CAS Common Chemistry
InChI	InChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-7-12(4,5)6-8(13)9(14)15/h8H,6-7H2,1-5H3,(H,14,15)/t8-/m0/s1	CAS Common Chemistry
InChI Key	InChIKey=ACHKRIQLSCPKKK-QMMMGPOBSA-N	CAS Common Chemistry
Name	1-(1,1-Dimethylethyl) (2S)-4,4-dimethyl-1,2-pyrrolidinedicarboxylate	CAS Common Chemistry
Heavy Atom Count	17	RDKit
Hydrogen Bond Acceptors	3	RDKit
Hydrogen Bond Donors	1	RDKit
Rotatable Bonds	1	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	66.84 Å²	RDKit
LogP	2.1066000000000003	RDKit
Molar Refractivity	62.76180000000004	RDKit