3-[(4-cyanophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C15H16N2O3 — CID 64835964

IUPAC3-[(4-cyanophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C15H16N2O3/c1-15(2)11(12(15)14(19)20)13(18)17-8-10-5-3-9(7-16)4-6-10/h3-6,11-12H,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyYAUHYSNVCOYPKK-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.53
Rot. Bonds4

About 3-[(4-cyanophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(4-cyanophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 64835964) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-[(4-cyanophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-cyanophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID64835964
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name3-[(4-cyanophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C15H16N2O3/c1-15(2)11(12(15)14(19)20)13(18)17-8-10-5-3-9(7-16)4-6-10/h3-6,11-12H,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyYAUHYSNVCOYPKK-UHFFFAOYSA-N
XLogP1.53
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,3S)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091534
N-[(4-cyanophenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 113319928
trans-(1S,3S)-2,2-dimethyl-3-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 52902154
2-[(4-cyanophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54936404
N-[(4-cyanophenyl)methyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 104916891
cis-(1R,3S)-2,2-dimethyl-3-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 106384464
3-[(2-hydroxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114331312
2-amino-N-[(4-cyanophenyl)methyl]acetamide
CID 60919000
cis-(1R,3S)-2,2-dimethyl-3-[[4-(pyrazol-1-ylmethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 122099583
1-[(4-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47216081
N-[(4-cyanophenyl)methyl]azetidine-2-carboxamide
CID 18670937
cis-(1S,3R)-3-[(3-cyanophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95388658

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(4-cyanophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 64835964) is 3-[(4-cyanophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(4-cyanophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(4-cyanophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C(=O)NCc1ccc(C#N)cc1.
What is the InChIKey of 3-[(4-cyanophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is YAUHYSNVCOYPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-15(2)11(12(15)14(19)20)13(18)17-8-10-5-3-9(7-16)4-6-10/h3-6,11-12H,8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-[(4-cyanophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(4-cyanophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 64835964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).