2-[(4-cyanophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid

C13H12N2O3 — CID 54936404

IUPAC2-[(4-cyanophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESN#Cc1ccc(CNC(=O)C2CC2C(=O)O)cc1
InChIInChI=1S/C13H12N2O3/c14-6-8-1-3-9(4-2-8)7-15-12(16)10-5-11(10)13(17)18/h1-4,10-11H,5,7H2,(H,15,16)(H,17,18)
InChIKeyXVIDKUVVIPQNGF-UHFFFAOYSA-N
MW244.25 g/mol
LogP0.90
Rot. Bonds4

About 2-[(4-cyanophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid

2-[(4-cyanophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 54936404) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID54936404
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name2-[(4-cyanophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESN#Cc1ccc(CNC(=O)C2CC2C(=O)O)cc1
InChIInChI=1S/C13H12N2O3/c14-6-8-1-3-9(4-2-8)7-15-12(16)10-5-11(10)13(17)18/h1-4,10-11H,5,7H2,(H,15,16)(H,17,18)
InChIKeyXVIDKUVVIPQNGF-UHFFFAOYSA-N
XLogP0.90
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,2S)-2-(benzylcarbamoyl)cyclopropane-1-carboxylic acid
CID 51776902
2-[(4-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60792836
2-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60791872
N-[(4-cyanophenyl)methyl]-4-methylpyrrolidine-3-carboxamide
CID 63715120
cis-(1S,2R)-2-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 676939
2-[2-(4-cyanophenyl)acetyl]cyclopropane-1-carboxylic acid
CID 70111090
trans-(1S,2S)-2-[[4-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131684
3-[(4-cyanophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64835964
N-[(4-cyanophenyl)methyl]azetidine-2-carboxamide
CID 18670937
trans-(1S,2S)-2-[[4-(ethoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125119381
cis-(1R,2S)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131870
N-[(4-cyanophenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 113319928

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[(4-cyanophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 54936404) is 2-[(4-cyanophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-cyanophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[(4-cyanophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid is N#Cc1ccc(CNC(=O)C2CC2C(=O)O)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is XVIDKUVVIPQNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c14-6-8-1-3-9(4-2-8)7-15-12(16)10-5-11(10)13(17)18/h1-4,10-11H,5,7H2,(H,15,16)(H,17,18).
What are the key properties of 2-[(4-cyanophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
2-[(4-cyanophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 244.25 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 54936404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).