1-[(2-fluoro-3-methoxyphenyl)methylcarbamoyl]cycloheptane-1-carboxylic acid

C17H22FNO4 — CID 146138199

IUPAC1-[(2-fluoro-3-methoxyphenyl)methylcarbamoyl]cycloheptane-1-carboxylic acid
SMILESCOc1cccc(CNC(=O)C2(C(=O)O)CCCCCC2)c1F
InChIInChI=1S/C17H22FNO4/c1-23-13-8-6-7-12(14(13)18)11-19-15(20)17(16(21)22)9-4-2-3-5-10-17/h6-8H,2-5,9-11H2,1H3,(H,19,20)(H,21,22)
InChIKeyJIMINEGWGQORLM-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.88
Rot. Bonds5

About 1-[(2-fluoro-3-methoxyphenyl)methylcarbamoyl]cycloheptane-1-carboxylic acid

1-[(2-fluoro-3-methoxyphenyl)methylcarbamoyl]cycloheptane-1-carboxylic acid (PubChem CID 146138199) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is 1-[(2-fluoro-3-methoxyphenyl)methylcarbamoyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluoro-3-methoxyphenyl)methylcarbamoyl]cycloheptane-1-carboxylic acid
PubChem CID146138199
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name1-[(2-fluoro-3-methoxyphenyl)methylcarbamoyl]cycloheptane-1-carboxylic acid
SMILESCOc1cccc(CNC(=O)C2(C(=O)O)CCCCCC2)c1F
InChIInChI=1S/C17H22FNO4/c1-23-13-8-6-7-12(14(13)18)11-19-15(20)17(16(21)22)9-4-2-3-5-10-17/h6-8H,2-5,9-11H2,1H3,(H,19,20)(H,21,22)
InChIKeyJIMINEGWGQORLM-UHFFFAOYSA-N
XLogP2.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 146134402
1-[[(2-fluoro-3-methoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 104791869
1-[(2-chloro-6-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 103293265
1-amino-N-[(2,3-dimethoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 119281357
cis-(1S,3R)-3-[(2-fluoro-3-methoxyphenyl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 146137048
N-[(2-methoxyphenyl)methyl]-1-phenylcyclopentane-1-carboxamide
CID 4644139
1-amino-N-[(2,3-dimethoxyphenyl)methyl]cyclopentane-1-carboxamide
CID 119281351
1-[(4-fluorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 62097119
1-N-[(2-methoxyphenyl)methyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 108976196
4-[[(2-fluoro-3-methoxyphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 104792773
3-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 104792796
1-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62097486

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-3-methoxyphenyl)methylcarbamoyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(2-fluoro-3-methoxyphenyl)methylcarbamoyl]cycloheptane-1-carboxylic acid (CID 146138199) is 1-[(2-fluoro-3-methoxyphenyl)methylcarbamoyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-fluoro-3-methoxyphenyl)methylcarbamoyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(2-fluoro-3-methoxyphenyl)methylcarbamoyl]cycloheptane-1-carboxylic acid is COc1cccc(CNC(=O)C2(C(=O)O)CCCCCC2)c1F.
What is the InChIKey of 1-[(2-fluoro-3-methoxyphenyl)methylcarbamoyl]cycloheptane-1-carboxylic acid?
The InChIKey is JIMINEGWGQORLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-23-13-8-6-7-12(14(13)18)11-19-15(20)17(16(21)22)9-4-2-3-5-10-17/h6-8H,2-5,9-11H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 1-[(2-fluoro-3-methoxyphenyl)methylcarbamoyl]cycloheptane-1-carboxylic acid?
1-[(2-fluoro-3-methoxyphenyl)methylcarbamoyl]cycloheptane-1-carboxylic acid has a molecular weight of 323.36 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-3-methoxyphenyl)methylcarbamoyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 146138199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).