methyl 1-[(3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate

C13H14FNO3 — CID 115184452

IUPACmethyl 1-[(3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)NCc2cccc(F)c2)CC1
InChIInChI=1S/C13H14FNO3/c1-18-12(17)13(5-6-13)11(16)15-8-9-3-2-4-10(14)7-9/h2-4,7H,5-6,8H2,1H3,(H,15,16)
InChIKeyUBDSQTVREYWLLJ-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.40
Rot. Bonds4

About methyl 1-[(3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate

methyl 1-[(3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate (PubChem CID 115184452) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is methyl 1-[(3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate
PubChem CID115184452
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Namemethyl 1-[(3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)NCc2cccc(F)c2)CC1
InChIInChI=1S/C13H14FNO3/c1-18-12(17)13(5-6-13)11(16)15-8-9-3-2-4-10(14)7-9/h2-4,7H,5-6,8H2,1H3,(H,15,16)
InChIKeyUBDSQTVREYWLLJ-UHFFFAOYSA-N
XLogP1.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.40
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-carbamothioyl-N-[(3-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 80592746
N-[(3-fluorophenyl)methyl]-1-hydroxycyclopentane-1-carboxamide
CID 110907192
1-N-[(4-fluorophenyl)methyl]-1-N'-[(3-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975053
1-N-[(3,4-dimethoxyphenyl)methyl]-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108978469
methyl 1-[(3-fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylate
CID 115184479
1-cyano-N-[(3-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 80598717
2,2-dichloro-N-[(3-fluorophenyl)methyl]-1-methylcyclopropane-1-carboxamide
CID 46447833
methyl 1-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate
CID 115184435
1-N,1-N'-bis[(3-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975048
4-ethyl-N-[(3-fluorophenyl)methyl]piperidine-4-carboxamide
CID 63127725
N-[(3-fluorophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76919450
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 52581023

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[(3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate (CID 115184452) is methyl 1-[(3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[(3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[(3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate is COC(=O)C1(C(=O)NCc2cccc(F)c2)CC1.
What is the InChIKey of methyl 1-[(3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate?
The InChIKey is UBDSQTVREYWLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-18-12(17)13(5-6-13)11(16)15-8-9-3-2-4-10(14)7-9/h2-4,7H,5-6,8H2,1H3,(H,15,16).
What are the key properties of methyl 1-[(3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate?
methyl 1-[(3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate has a molecular weight of 251.26 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 115184452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).