1-[benzyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid

C13H15NO3 — CID 12033415

IUPAC1-[benzyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCN(Cc1ccccc1)C(=O)C1(C(=O)O)CC1
InChIInChI=1S/C13H15NO3/c1-14(9-10-5-3-2-4-6-10)11(15)13(7-8-13)12(16)17/h2-6H,7-9H2,1H3,(H,16,17)
InChIKeyQBXKNSDAALYPNZ-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.51
Rot. Bonds4

About 1-[benzyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid

1-[benzyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 12033415) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-[benzyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[benzyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID12033415
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name1-[benzyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCN(Cc1ccccc1)C(=O)C1(C(=O)O)CC1
InChIInChI=1S/C13H15NO3/c1-14(9-10-5-3-2-4-6-10)11(15)13(7-8-13)12(16)17/h2-6H,7-9H2,1H3,(H,16,17)
InChIKeyQBXKNSDAALYPNZ-UHFFFAOYSA-N
XLogP1.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-((4-Methylphenyl)methyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2742110
1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid
CID 99024
3-(Benzyl(tert-butoxycarbonyl)amino)propanoic acid
CID 2760953
1-Benzyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
CID 2764021
3-[Benzyl(methyl)amino]propanoic acid
CID 15147385
1-Benzyl-2-oxopyrrolidine-3-carboxylic acid
CID 22560210
3-(N-benzylacetamido)propanoic acid
CID 39244626
3-[Cyclopropanecarbonyl-[(3,4-difluorophenyl)methyl]amino]propanoic acid
CID 84589132
3-[(3,4-Difluorophenyl)methyl-propanoylamino]propanoic acid
CID 84589176
2-Benzyl-4,4-dimethyl-1,2-oxazolidine-3,5-dione
CID 177638362
Potassium 3-[(2-fluorophenyl)methyl-hydroxyamino]-2,2-dimethyl-3-oxopropanoate
CID 177655005
Potassium 3-[benzyl(hydroxy)amino]-2,2-dimethyl-3-oxopropanoate
CID 177656266

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[benzyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 12033415) is 1-[benzyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[benzyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[benzyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid is CN(Cc1ccccc1)C(=O)C1(C(=O)O)CC1.
What is the InChIKey of 1-[benzyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is QBXKNSDAALYPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-14(9-10-5-3-2-4-6-10)11(15)13(7-8-13)12(16)17/h2-6H,7-9H2,1H3,(H,16,17).
What are the key properties of 1-[benzyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid?
1-[benzyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 12033415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).