methyl 4-[2-(fluorocarbamoyl)cyclobutyl]benzoate

C13H14FNO3 — CID 153453943

IUPACmethyl 4-[2-(fluorocarbamoyl)cyclobutyl]benzoate
SMILESCOC(=O)c1ccc(C2CCC2C(=O)NF)cc1
InChIInChI=1S/C13H14FNO3/c1-18-13(17)9-4-2-8(3-5-9)10-6-7-11(10)12(16)15-14/h2-5,10-11H,6-7H2,1H3,(H,15,16)
InChIKeyXMCDSROYEFXUCU-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.97
Rot. Bonds3

About methyl 4-[2-(fluorocarbamoyl)cyclobutyl]benzoate

methyl 4-[2-(fluorocarbamoyl)cyclobutyl]benzoate (PubChem CID 153453943) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is methyl 4-[2-(fluorocarbamoyl)cyclobutyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(fluorocarbamoyl)cyclobutyl]benzoate
PubChem CID153453943
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Namemethyl 4-[2-(fluorocarbamoyl)cyclobutyl]benzoate
SMILESCOC(=O)c1ccc(C2CCC2C(=O)NF)cc1
InChIInChI=1S/C13H14FNO3/c1-18-13(17)9-4-2-8(3-5-9)10-6-7-11(10)12(16)15-14/h2-5,10-11H,6-7H2,1H3,(H,15,16)
InChIKeyXMCDSROYEFXUCU-UHFFFAOYSA-N
XLogP1.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

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CID 138974575
methyl 4-[(2S,5R)-2-hydroxy-5-methoxycyclohexyl]benzoate
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CID 24904224
3-fluoro-4-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid
CID 90341897
methyl 4-[(1S,2S)-2-[(E)-2-acetyloxyethenyl]cyclopropyl]benzoate
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cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
ethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate
CID 144872712
methyl 4-[(2R)-5-oxopyrrolidin-2-yl]benzoate
CID 164666440
methyl 4-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzoate
CID 7741315
methyl 4-[2-(3,4,5-trimethylpyrazol-1-yl)cyclobutyl]benzoate
CID 132941861
methyl 4-[(2S,4R)-4-hydroxypiperidin-2-yl]benzoate
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methyl 4-[(2R,4S)-4-hydroxypiperidin-2-yl]benzoate
CID 155905251

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(fluorocarbamoyl)cyclobutyl]benzoate?
The IUPAC name of methyl 4-[2-(fluorocarbamoyl)cyclobutyl]benzoate (CID 153453943) is methyl 4-[2-(fluorocarbamoyl)cyclobutyl]benzoate.
What is the SMILES notation for methyl 4-[2-(fluorocarbamoyl)cyclobutyl]benzoate?
The canonical SMILES for methyl 4-[2-(fluorocarbamoyl)cyclobutyl]benzoate is COC(=O)c1ccc(C2CCC2C(=O)NF)cc1.
What is the InChIKey of methyl 4-[2-(fluorocarbamoyl)cyclobutyl]benzoate?
The InChIKey is XMCDSROYEFXUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-18-13(17)9-4-2-8(3-5-9)10-6-7-11(10)12(16)15-14/h2-5,10-11H,6-7H2,1H3,(H,15,16).
What are the key properties of methyl 4-[2-(fluorocarbamoyl)cyclobutyl]benzoate?
methyl 4-[2-(fluorocarbamoyl)cyclobutyl]benzoate has a molecular weight of 251.26 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(fluorocarbamoyl)cyclobutyl]benzoate is sourced from PubChem (CID 153453943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).