1-O-benzyl 2-O-tert-butyl (2S,3R)-3-cyclohexylpyrrolidine-1,2-dicarboxylate

C23H33NO4 — CID 134916399

IUPAC1-O-benzyl 2-O-tert-butyl (2S,3R)-3-cyclohexylpyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@@H](C2CCCCC2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H33NO4/c1-23(2,3)28-21(25)20-19(18-12-8-5-9-13-18)14-15-24(20)22(26)27-16-17-10-6-4-7-11-17/h4,6-7,10-11,18-20H,5,8-9,12-16H2,1-3H3/t19-,20+/m1/s1
InChIKeyJXQTUGYVJYOLRT-UXHICEINSA-N
MW387.52 g/mol
LogP4.94
Rot. Bonds4

About 1-O-benzyl 2-O-tert-butyl (2S,3R)-3-cyclohexylpyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-tert-butyl (2S,3R)-3-cyclohexylpyrrolidine-1,2-dicarboxylate (PubChem CID 134916399) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is 1-O-benzyl 2-O-tert-butyl (2S,3R)-3-cyclohexylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-tert-butyl (2S,3R)-3-cyclohexylpyrrolidine-1,2-dicarboxylate
PubChem CID134916399
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC Name1-O-benzyl 2-O-tert-butyl (2S,3R)-3-cyclohexylpyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@@H](C2CCCCC2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H33NO4/c1-23(2,3)28-21(25)20-19(18-12-8-5-9-13-18)14-15-24(20)22(26)27-16-17-10-6-4-7-11-17/h4,6-7,10-11,18-20H,5,8-9,12-16H2,1-3H3/t19-,20+/m1/s1
InChIKeyJXQTUGYVJYOLRT-UXHICEINSA-N
XLogP4.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-benzyl 2-O-tert-butyl (2S,3R)-3-cyclohexylpyrrolidine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzyloxycarbonyl-L-proline
CID 101987
1,3-Diphenyl-1-propyl-1-(3,3-dimethyl-1,2-dioxypentyl)-2-piperidine carboxylate
CID 445644
N-[(Phenylmethoxy)carbonyl]-L-phenylalanyl-L-proline methyl ester
CID 11090880
1-(2-Cyclohexyl-2-oxo-acetyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 21027759
1-benzyl hydrogen (R)-pyrrolidine-1,2-dicarboxylate
CID 111208
1,3-Diphenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 44338317
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 44365490
O1-benzyl O2-tert-butyl 2-benzylazetidine-1,2-dicarboxylate
CID 3009564
(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 9824296
(+)-Benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46866293
Benzyl 3-benzyl-5-oxo-1,2,6,7,8,8a-hexahydroindolizine-3-carboxylate
CID 70692143
N-(Carbobenzyloxy)-DL-proline
CID 232388

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-tert-butyl (2S,3R)-3-cyclohexylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-tert-butyl (2S,3R)-3-cyclohexylpyrrolidine-1,2-dicarboxylate (CID 134916399) is 1-O-benzyl 2-O-tert-butyl (2S,3R)-3-cyclohexylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-tert-butyl (2S,3R)-3-cyclohexylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-tert-butyl (2S,3R)-3-cyclohexylpyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1[C@@H](C2CCCCC2)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-tert-butyl (2S,3R)-3-cyclohexylpyrrolidine-1,2-dicarboxylate?
The InChIKey is JXQTUGYVJYOLRT-UXHICEINSA-N. The full InChI is InChI=1S/C23H33NO4/c1-23(2,3)28-21(25)20-19(18-12-8-5-9-13-18)14-15-24(20)22(26)27-16-17-10-6-4-7-11-17/h4,6-7,10-11,18-20H,5,8-9,12-16H2,1-3H3/t19-,20+/m1/s1.
What are the key properties of 1-O-benzyl 2-O-tert-butyl (2S,3R)-3-cyclohexylpyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-tert-butyl (2S,3R)-3-cyclohexylpyrrolidine-1,2-dicarboxylate has a molecular weight of 387.52 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-tert-butyl (2S,3R)-3-cyclohexylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 134916399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).