1-[(4-fluorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid

C13H14FNO3 — CID 62097119

IUPAC1-[(4-fluorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)NCc2ccc(F)cc2)CCC1
InChIInChI=1S/C13H14FNO3/c14-10-4-2-9(3-5-10)8-15-11(16)13(12(17)18)6-1-7-13/h2-5H,1,6-8H2,(H,15,16)(H,17,18)
InChIKeyLQNIFQAYIGNSQI-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.70
Rot. Bonds4

About 1-[(4-fluorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid

1-[(4-fluorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 62097119) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID62097119
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name1-[(4-fluorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)NCc2ccc(F)cc2)CCC1
InChIInChI=1S/C13H14FNO3/c14-10-4-2-9(3-5-10)8-15-11(16)13(12(17)18)6-1-7-13/h2-5H,1,6-8H2,(H,15,16)(H,17,18)
InChIKeyLQNIFQAYIGNSQI-UHFFFAOYSA-N
XLogP1.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-fluorophenyl)methylcarbamoyl]oxetane-3-carboxylic acid
CID 115184975
1-carbamothioyl-N-[(4-fluorophenyl)methyl]cyclopentane-1-carboxamide
CID 55037907
N-[(4-fluorophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76919837
1-carbamothioyl-N-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 80592729
1-N'-tert-butyl-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975813
1-N'-[(4-fluorophenyl)methyl]-1-N-prop-2-enylcyclopropane-1,1-dicarboxamide
CID 108970806
N-[(4-fluorophenyl)methyl]-1-phenylcyclopropane-1-carboxamide
CID 2540117
ethyl 1-[(4-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate
CID 44541628
1-(aminomethyl)-N-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 80587002
2-(azetidin-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 64616743
1-[(4-fluorophenyl)methylamino]cyclopentane-1-carboxylic acid
CID 114990344
1-(4-benzylpiperidine-1-carbonyl)-N-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 108975819

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(4-fluorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid (CID 62097119) is 1-[(4-fluorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(4-fluorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid is O=C(O)C1(C(=O)NCc2ccc(F)cc2)CCC1.
What is the InChIKey of 1-[(4-fluorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is LQNIFQAYIGNSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c14-10-4-2-9(3-5-10)8-15-11(16)13(12(17)18)6-1-7-13/h2-5H,1,6-8H2,(H,15,16)(H,17,18).
What are the key properties of 1-[(4-fluorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid?
1-[(4-fluorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 251.26 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 62097119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).