1-[2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-2-oxoethyl]cyclobutane-1-carboxylic acid

C15H17ClFNO3 — CID 120551400

IUPAC1-[2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-2-oxoethyl]cyclobutane-1-carboxylic acid
SMILESCN(Cc1ccc(Cl)c(F)c1)C(=O)CC1(C(=O)O)CCC1
InChIInChI=1S/C15H17ClFNO3/c1-18(9-10-3-4-11(16)12(17)7-10)13(19)8-15(14(20)21)5-2-6-15/h3-4,7H,2,5-6,8-9H2,1H3,(H,20,21)
InChIKeyOSESFMDKNRQJDE-UHFFFAOYSA-N
MW313.76 g/mol
LogP3.08
Rot. Bonds5

About 1-[2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-2-oxoethyl]cyclobutane-1-carboxylic acid

1-[2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-2-oxoethyl]cyclobutane-1-carboxylic acid (PubChem CID 120551400) has the molecular formula C15H17ClFNO3 and a molecular weight of 313.76 g/mol. Its IUPAC name is 1-[2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-2-oxoethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-2-oxoethyl]cyclobutane-1-carboxylic acid
PubChem CID120551400
Molecular FormulaC15H17ClFNO3
Molecular Weight313.76 g/mol
Exact Mass313.09
IUPAC Name1-[2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-2-oxoethyl]cyclobutane-1-carboxylic acid
SMILESCN(Cc1ccc(Cl)c(F)c1)C(=O)CC1(C(=O)O)CCC1
InChIInChI=1S/C15H17ClFNO3/c1-18(9-10-3-4-11(16)12(17)7-10)13(19)8-15(14(20)21)5-2-6-15/h3-4,7H,2,5-6,8-9H2,1H3,(H,20,21)
InChIKeyOSESFMDKNRQJDE-UHFFFAOYSA-N
XLogP3.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43385413
1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carboxylic acid
CID 107889012
1-[2-[(3-hydroxyphenyl)methyl-methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 60951395
1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 43527993
N-[(4-chloro-3-fluorophenyl)methyl]-3-hydroxy-N,4-dimethylpentanamide
CID 75482755
3-amino-N-[(4-chloro-3-fluorophenyl)methyl]-N-methylbutanamide;hydrochloride
CID 120873782
2-(1-aminocyclopentyl)-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 64685068
1-[2-[methyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43563437
1-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 60952628
1-[(4-chloro-3-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 107889008
1-[[(4-fluoro-3-methylphenyl)methyl-methylamino]methyl]cyclobutane-1-carboxylic acid
CID 115246561
1-[(4-chloro-3-fluorophenyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 65064671

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-2-oxoethyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-2-oxoethyl]cyclobutane-1-carboxylic acid (CID 120551400) is 1-[2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-2-oxoethyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-2-oxoethyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-2-oxoethyl]cyclobutane-1-carboxylic acid is CN(Cc1ccc(Cl)c(F)c1)C(=O)CC1(C(=O)O)CCC1.
What is the InChIKey of 1-[2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-2-oxoethyl]cyclobutane-1-carboxylic acid?
The InChIKey is OSESFMDKNRQJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO3/c1-18(9-10-3-4-11(16)12(17)7-10)13(19)8-15(14(20)21)5-2-6-15/h3-4,7H,2,5-6,8-9H2,1H3,(H,20,21).
What are the key properties of 1-[2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-2-oxoethyl]cyclobutane-1-carboxylic acid?
1-[2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-2-oxoethyl]cyclobutane-1-carboxylic acid has a molecular weight of 313.76 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-2-oxoethyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120551400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).