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

C14H16FNO3 — CID 115184479

IUPACmethyl 1-[(3-fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)N(C)Cc2cccc(F)c2)CC1
InChIInChI=1S/C14H16FNO3/c1-16(9-10-4-3-5-11(15)8-10)12(17)14(6-7-14)13(18)19-2/h3-5,8H,6-7,9H2,1-2H3
InChIKeyGVKGVQPXWIPYHD-UHFFFAOYSA-N
MW265.28 g/mol
LogP1.74
Rot. Bonds4

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

methyl 1-[(3-fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylate (PubChem CID 115184479) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is methyl 1-[(3-fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylate
PubChem CID115184479
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Namemethyl 1-[(3-fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)N(C)Cc2cccc(F)c2)CC1
InChIInChI=1S/C14H16FNO3/c1-16(9-10-4-3-5-11(15)8-10)12(17)14(6-7-14)13(18)19-2/h3-5,8H,6-7,9H2,1-2H3
InChIKeyGVKGVQPXWIPYHD-UHFFFAOYSA-N
XLogP1.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-amino-N-[(3-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide
CID 65466557
1-carbamothioyl-N-[(3-fluorophenyl)methyl]-N-methylcyclobutane-1-carboxamide
CID 80592624
N-[(3-fluorophenyl)methyl]-N-methyl-1-(methylaminomethyl)cyclopropane-1-carboxamide
CID 115183080
methyl 1-[(3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate
CID 115184452
N-[(3-fluorophenyl)methyl]-2-methoxy-N-methylacetamide
CID 60636361
3-ethyl-N-[(3-fluorophenyl)methyl]-N-methylpyrrolidine-3-carboxamide
CID 55164556
methyl 2-[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]sulfanylpropanoate
CID 78842851
3-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-methylurea
CID 86986919
2,2-difluoro-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 103600519
3-amino-N-[(3-fluorophenyl)methyl]-N-methyl-3-sulfanylidenepropanamide
CID 28942552
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 55314215
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 55319175

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[(3-fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylate (CID 115184479) is methyl 1-[(3-fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[(3-fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[(3-fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylate is COC(=O)C1(C(=O)N(C)Cc2cccc(F)c2)CC1.
What is the InChIKey of methyl 1-[(3-fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylate?
The InChIKey is GVKGVQPXWIPYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-16(9-10-4-3-5-11(15)8-10)12(17)14(6-7-14)13(18)19-2/h3-5,8H,6-7,9H2,1-2H3.
What are the key properties of methyl 1-[(3-fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylate?
methyl 1-[(3-fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylate has a molecular weight of 265.28 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 115184479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).