2-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid

C15H16N2O3 — CID 60941581

IUPAC2-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C#N)c1ccc(NC(=O)C2CC2C(=O)O)cc1
InChIInChI=1S/C15H16N2O3/c1-15(2,8-16)9-3-5-10(6-4-9)17-13(18)11-7-12(11)14(19)20/h3-6,11-12H,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyLPONCKKYZFIIHR-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.15
Rot. Bonds4

About 2-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid

2-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 60941581) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID60941581
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name2-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C#N)c1ccc(NC(=O)C2CC2C(=O)O)cc1
InChIInChI=1S/C15H16N2O3/c1-15(2,8-16)9-3-5-10(6-4-9)17-13(18)11-7-12(11)14(19)20/h3-6,11-12H,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyLPONCKKYZFIIHR-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(carbamoylamino)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 54868238
2-[(4-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270389
2-[(4-ethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 54918615
4-methyl-2-[(4-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114390370
trans-(1R,2R)-1-N,2-N-bis(4-cyanophenyl)cyclopropane-1,2-dicarboxamide
CID 124628395
1-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075851
cis-(1R,2S)-2-(pyridin-4-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 93346846
methyl 4-[[2-[(4-tert-butylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109142627
2-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 54868227
2-bromo-N-[4-(2-cyanopropan-2-yl)phenyl]propanamide
CID 107903592
1-N-tert-butyl-2-N-phenylcyclopropane-1,2-dicarboxamide
CID 109139586
1-N-tert-butyl-2-N-(4-methylphenyl)cyclopropane-1,2-dicarboxamide
CID 109139589

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 60941581) is 2-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid is CC(C)(C#N)c1ccc(NC(=O)C2CC2C(=O)O)cc1.
What is the InChIKey of 2-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is LPONCKKYZFIIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-15(2,8-16)9-3-5-10(6-4-9)17-13(18)11-7-12(11)14(19)20/h3-6,11-12H,7H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
2-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 60941581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).