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

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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).