1-(1,1-Dimethylethyl) 2-Methyl (2S,4S)-4-Cyano-1,2-Pyrrolidinedicarboxylate

CAS: 487048-28-2 | C12H18N2O4

Loading 3D structure...

CAS Registry Number: 487048-28-2

Molecular Formula: C12H18N2O4

Molecular Mass: 254.29 g/mol

1-(1,1-Dimethylethyl) 2-Methyl (2S,4S)-4-Cyano-1,2-Pyrrolidinedicarboxylate

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

1-(1,1-Dimethylethyl) 2-methyl (2S,4S)-4-cyano-1,2-pyrrolidinedicarboxylate

1-tert-Butyl 2-methyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate

N-(tert-Butoxycarbonyl)-(4S)-4-cyano-L-proline methyl ester

COC(=O)[C@@H]1C[C@H](C#N)CN1C(=O)OC(C)(C)C

InChI=1S/C12H18N2O4/c1-12(2,3)18-11(16)14-7-8(6-13)5-9(14)10(15)17-4/h8-9H,5,7H2,1-4H3/t8-,9+/m1/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	254.29 g/mol	CAS Common Chemistry
	254.28599999999997 g/mol	RDKit
	254.126657056 g/mol	RDKit
Canonical SMILES	N#CC1CN(C(=O)OC(C)(C)C)C(C(=O)OC)C1	CAS Common Chemistry
InChI	InChI=1S/C12H18N2O4/c1-12(2,3)18-11(16)14-7-8(6-13)5-9(14)10(15)17-4/h8-9H,5,7H2,1-4H3/t8-,9+/m1/s1	CAS Common Chemistry
InChI Key	InChIKey=GHLKJIQVORAVHE-BDAKNGLRSA-N	CAS Common Chemistry
Name	1-(1,1-Dimethylethyl) 2-methyl (2S,4S)-4-cyano-1,2-pyrrolidinedicarboxylate	CAS Common Chemistry
Heavy Atom Count	18	RDKit
Hydrogen Bond Acceptors	5	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	1	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	79.63000000000001 Å²	RDKit
LogP	1.3085799999999996	RDKit
Molar Refractivity	62.46400000000004	RDKit