methyl 1-[(3,4-difluorophenyl)carbamoyl]cyclobutane-1-carboxylate

C13H13F2NO3 — CID 115184233

IUPACmethyl 1-[(3,4-difluorophenyl)carbamoyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(C(=O)Nc2ccc(F)c(F)c2)CCC1
InChIInChI=1S/C13H13F2NO3/c1-19-12(18)13(5-2-6-13)11(17)16-8-3-4-9(14)10(15)7-8/h3-4,7H,2,5-6H2,1H3,(H,16,17)
InChIKeyBWRLSVPUWMCWPZ-UHFFFAOYSA-N
MW269.25 g/mol
LogP2.25
Rot. Bonds3

About methyl 1-[(3,4-difluorophenyl)carbamoyl]cyclobutane-1-carboxylate

methyl 1-[(3,4-difluorophenyl)carbamoyl]cyclobutane-1-carboxylate (PubChem CID 115184233) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is methyl 1-[(3,4-difluorophenyl)carbamoyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3,4-difluorophenyl)carbamoyl]cyclobutane-1-carboxylate
PubChem CID115184233
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Namemethyl 1-[(3,4-difluorophenyl)carbamoyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(C(=O)Nc2ccc(F)c(F)c2)CCC1
InChIInChI=1S/C13H13F2NO3/c1-19-12(18)13(5-2-6-13)11(17)16-8-3-4-9(14)10(15)7-8/h3-4,7H,2,5-6H2,1H3,(H,16,17)
InChIKeyBWRLSVPUWMCWPZ-UHFFFAOYSA-N
XLogP2.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 1-[(3,4-difluorophenyl)carbamoyl]cyclobutane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,4-difluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80590768
1-N'-(3,4-difluorophenyl)-1-N-(4-ethoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108983187
1-[(3-fluoro-4-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 62096062
1-N'-(3-acetamidophenyl)-1-N-(3,4-difluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108983475
1-N'-(4-chloro-2-methylphenyl)-1-N-(3,4-difluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982777
1-N'-(3,4-difluorophenyl)-1-N-[2-(4-methoxyphenyl)ethyl]cyclopropane-1,1-dicarboxamide
CID 108977809
1-acetyl-N-(3-fluoro-4-methoxyphenyl)cyclopropane-1-carboxamide
CID 123914370
N-(3,4-difluorophenyl)-1-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 108974409
methyl 1-(3,4-difluorophenyl)cyclobutane-1-carboxylate
CID 116963872
methyl 1-[(3,4-difluoroanilino)methyl]cyclopropane-1-carboxylate
CID 115247419
1-N-(3,4-difluorophenyl)-1-N'-(2-ethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108981761
N-(3,4-difluorophenyl)-1-phenylcyclopentane-1-carboxamide
CID 4646133

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3,4-difluorophenyl)carbamoyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[(3,4-difluorophenyl)carbamoyl]cyclobutane-1-carboxylate (CID 115184233) is methyl 1-[(3,4-difluorophenyl)carbamoyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[(3,4-difluorophenyl)carbamoyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[(3,4-difluorophenyl)carbamoyl]cyclobutane-1-carboxylate is COC(=O)C1(C(=O)Nc2ccc(F)c(F)c2)CCC1.
What is the InChIKey of methyl 1-[(3,4-difluorophenyl)carbamoyl]cyclobutane-1-carboxylate?
The InChIKey is BWRLSVPUWMCWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3/c1-19-12(18)13(5-2-6-13)11(17)16-8-3-4-9(14)10(15)7-8/h3-4,7H,2,5-6H2,1H3,(H,16,17).
What are the key properties of methyl 1-[(3,4-difluorophenyl)carbamoyl]cyclobutane-1-carboxylate?
methyl 1-[(3,4-difluorophenyl)carbamoyl]cyclobutane-1-carboxylate has a molecular weight of 269.25 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3,4-difluorophenyl)carbamoyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 115184233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).