methyl 1-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate

C13H14ClNO3 — CID 115184435

IUPACmethyl 1-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H14ClNO3/c1-18-12(17)13(6-7-13)11(16)15-8-9-2-4-10(14)5-3-9/h2-5H,6-8H2,1H3,(H,15,16)
InChIKeyYPHQZAGNUPLACO-UHFFFAOYSA-N
MW267.71 g/mol
LogP1.91
Rot. Bonds4

About methyl 1-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate

methyl 1-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate (PubChem CID 115184435) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is methyl 1-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate
PubChem CID115184435
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Namemethyl 1-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H14ClNO3/c1-18-12(17)13(6-7-13)11(16)15-8-9-2-4-10(14)5-3-9/h2-5H,6-8H2,1H3,(H,15,16)
InChIKeyYPHQZAGNUPLACO-UHFFFAOYSA-N
XLogP1.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N'-tert-butyl-1-N-[(4-chlorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108976064
1-N'-(4-chlorophenyl)-1-N-[(4-chlorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108976103
1-(azepane-1-carbonyl)-N-[(4-chlorophenyl)methyl]cyclopropane-1-carboxamide
CID 108976074
methyl 1-[(3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate
CID 115184452
N-[(4-chlorophenyl)methyl]-4-methoxypiperidine-4-carboxamide
CID 119669752
1-N'-(5-chloro-2-methylphenyl)-1-N-[(4-chlorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108976105
N-[(4-chlorophenyl)methyl]-2-methylazetidine-2-carboxamide
CID 70559850
ethyl 1-[(4-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate
CID 44541628
1-N-[2-(3-chlorophenyl)ethyl]-1-N'-[(4-chlorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108976073
1-(aminomethyl)-N-[(4-chlorophenyl)methyl]cyclobutane-1-carboxamide
CID 113311558
1-amino-N-[(4-chlorophenyl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119261680
1-N-[(4-chlorophenyl)methyl]-1-N'-(2-methyl-6-propan-2-ylphenyl)cyclopropane-1,1-dicarboxamide
CID 108976096

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate (CID 115184435) is methyl 1-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate is COC(=O)C1(C(=O)NCc2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl 1-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate?
The InChIKey is YPHQZAGNUPLACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-18-12(17)13(6-7-13)11(16)15-8-9-2-4-10(14)5-3-9/h2-5H,6-8H2,1H3,(H,15,16).
What are the key properties of methyl 1-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate?
methyl 1-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate has a molecular weight of 267.71 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 115184435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).