cis-(1R,2S)-2-[benzyl(2-cyanoethyl)carbamoyl]cyclohexane-1-carboxylic acid

C18H22N2O3 — CID 93234593

IUPACcis-(1R,2S)-2-[benzyl(2-cyanoethyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESN#CCCN(Cc1ccccc1)C(=O)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C18H22N2O3/c19-11-6-12-20(13-14-7-2-1-3-8-14)17(21)15-9-4-5-10-16(15)18(22)23/h1-3,7-8,15-16H,4-6,9-10,12-13H2,(H,22,23)/t15-,16+/m0/s1
InChIKeySZHHVPOCAABCBR-JKSUJKDBSA-N
MW314.38 g/mol
LogP2.82
Rot. Bonds6

About cis-(1R,2S)-2-[benzyl(2-cyanoethyl)carbamoyl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[benzyl(2-cyanoethyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 93234593) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is cis-(1R,2S)-2-[benzyl(2-cyanoethyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[benzyl(2-cyanoethyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID93234593
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Namecis-(1R,2S)-2-[benzyl(2-cyanoethyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESN#CCCN(Cc1ccccc1)C(=O)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C18H22N2O3/c19-11-6-12-20(13-14-7-2-1-3-8-14)17(21)15-9-4-5-10-16(15)18(22)23/h1-3,7-8,15-16H,4-6,9-10,12-13H2,(H,22,23)/t15-,16+/m0/s1
InChIKeySZHHVPOCAABCBR-JKSUJKDBSA-N
XLogP2.82
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze cis-(1R,2S)-2-[benzyl(2-cyanoethyl)carbamoyl]cyclohexane-1-carboxylic acid 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

N-benzyl-N-(2-cyanoethyl)-2-cyclopentylacetamide
CID 54786502
1-benzyl-1-(2-cyanoethyl)-3-cyclohexylurea
CID 4685266
2-[benzyl(cyclobutylmethyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120975549
N-[benzyl(2-cyanoethyl)carbamothioyl]cyclopropanecarboxamide
CID 43911968
N,N'-dibenzyl-N,N'-bis(2-cyanoethyl)decanediamide
CID 43911774
N-(2-cyanoethyl)-2-methyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 79382834
N-benzyl-N-(2-cyanoethyl)butanamide
CID 43911640
N-benzyl-N-(cyanomethyl)cyclopropanecarboxamide
CID 61035902
N-(2-cyanoethyl)-N-cyclopentyl-2-phenylacetamide
CID 96664778
N-benzyl-2-chloro-N-(2-cyanoethyl)benzamide
CID 43911621
N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide
CID 60592086
2-amino-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)cyclopentane-1-carboxamide
CID 64823217

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[benzyl(2-cyanoethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[benzyl(2-cyanoethyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 93234593) is cis-(1R,2S)-2-[benzyl(2-cyanoethyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[benzyl(2-cyanoethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[benzyl(2-cyanoethyl)carbamoyl]cyclohexane-1-carboxylic acid is N#CCCN(Cc1ccccc1)C(=O)[C@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-[benzyl(2-cyanoethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is SZHHVPOCAABCBR-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H22N2O3/c19-11-6-12-20(13-14-7-2-1-3-8-14)17(21)15-9-4-5-10-16(15)18(22)23/h1-3,7-8,15-16H,4-6,9-10,12-13H2,(H,22,23)/t15-,16+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[benzyl(2-cyanoethyl)carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[benzyl(2-cyanoethyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 314.38 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[benzyl(2-cyanoethyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 93234593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).