benzyl (2S)-1-[2-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxylate

C27H32N2O5 — CID 70078151

IUPACbenzyl (2S)-1-[2-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxylate
SMILESO=C(NC1CCCCC1C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C27H32N2O5/c30-25(29-17-9-16-24(29)26(31)33-18-20-10-3-1-4-11-20)22-14-7-8-15-23(22)28-27(32)34-19-21-12-5-2-6-13-21/h1-6,10-13,22-24H,7-9,14-19H2,(H,28,32)/t22?,23?,24-/m0/s1
InChIKeyOPOFFKMDCNJECN-VHYCJAOWSA-N
MW464.56 g/mol
LogP4.21
Rot. Bonds7

About benzyl (2S)-1-[2-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[2-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxylate (PubChem CID 70078151) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is benzyl (2S)-1-[2-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[2-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxylate
PubChem CID70078151
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Namebenzyl (2S)-1-[2-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxylate
SMILESO=C(NC1CCCCC1C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C27H32N2O5/c30-25(29-17-9-16-24(29)26(31)33-18-20-10-3-1-4-11-20)22-14-7-8-15-23(22)28-27(32)34-19-21-12-5-2-6-13-21/h1-6,10-13,22-24H,7-9,14-19H2,(H,28,32)/t22?,23?,24-/m0/s1
InChIKeyOPOFFKMDCNJECN-VHYCJAOWSA-N
XLogP4.21
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl (2S)-1-[2-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxylate 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

benzyl N-(2-carbamoylcyclohexyl)carbamate
CID 72740883
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469
cis-(1R,2S)-2-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate
CID 11921385
benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate
CID 54052130
benzyl (2S)-1-[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 54563213
(2S)-1-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]piperidine-2-carboxylic acid
CID 178196433
benzyl (2S)-1-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 124772821
benzyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate
CID 104701403
benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 155936774
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
benzyl (2S)-1-[(2R)-2-amino-3-fluoropropanoyl]pyrrolidine-2-carboxylate
CID 54502157

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[2-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[2-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxylate (CID 70078151) is benzyl (2S)-1-[2-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[2-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[2-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxylate is O=C(NC1CCCCC1C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-1-[2-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxylate?
The InChIKey is OPOFFKMDCNJECN-VHYCJAOWSA-N. The full InChI is InChI=1S/C27H32N2O5/c30-25(29-17-9-16-24(29)26(31)33-18-20-10-3-1-4-11-20)22-14-7-8-15-23(22)28-27(32)34-19-21-12-5-2-6-13-21/h1-6,10-13,22-24H,7-9,14-19H2,(H,28,32)/t22?,23?,24-/m0/s1.
What are the key properties of benzyl (2S)-1-[2-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[2-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxylate has a molecular weight of 464.56 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[2-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 70078151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).