2-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)propanoic acid

C16H22FNO3 — CID 61057480

IUPAC2-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(C)(C(=O)O)N2CCCCCC2)cc1F
InChIInChI=1S/C16H22FNO3/c1-16(15(19)20,18-9-5-3-4-6-10-18)12-7-8-14(21-2)13(17)11-12/h7-8,11H,3-6,9-10H2,1-2H3,(H,19,20)
InChIKeyDXHFBGRPWKVQJQ-UHFFFAOYSA-N
MW295.35 g/mol
LogP3.01
Rot. Bonds4

About 2-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)propanoic acid

2-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)propanoic acid (PubChem CID 61057480) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
PubChem CID61057480
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name2-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(C)(C(=O)O)N2CCCCCC2)cc1F
InChIInChI=1S/C16H22FNO3/c1-16(15(19)20,18-9-5-3-4-6-10-18)12-7-8-14(21-2)13(17)11-12/h7-8,11H,3-6,9-10H2,1-2H3,(H,19,20)
InChIKeyDXHFBGRPWKVQJQ-UHFFFAOYSA-N
XLogP3.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)propanoic acid 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

2-phenyl-2-piperidin-1-ylpropanoic acid
CID 43803809
2-(cyclohexylamino)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 60998426
2-(azepan-1-yl)-2-(4-bromophenyl)propanoic acid
CID 61057163
2-(4-hydroxy-3-methoxyphenyl)-2-morpholin-4-ylpropanoic acid
CID 43803253
2-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 43803548
2-(cyclopropylamino)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 43754500
2-[4-(dimethylamino)phenyl]-2-piperidin-1-ylpropanoic acid
CID 60965033
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrolidin-1-ylpropanoic acid
CID 43803405
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-1-ylpropanoic acid
CID 43803470
methyl 2-(3-fluoro-4-methoxyphenyl)-2-hydroxypropanoate
CID 62214650
1-[2-(3-fluoro-4-methoxyphenyl)propan-2-yl]piperazine
CID 82298206

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)propanoic acid?
The IUPAC name of 2-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)propanoic acid (CID 61057480) is 2-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 2-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)propanoic acid?
The canonical SMILES for 2-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)propanoic acid is COc1ccc(C(C)(C(=O)O)N2CCCCCC2)cc1F.
What is the InChIKey of 2-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)propanoic acid?
The InChIKey is DXHFBGRPWKVQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-16(15(19)20,18-9-5-3-4-6-10-18)12-7-8-14(21-2)13(17)11-12/h7-8,11H,3-6,9-10H2,1-2H3,(H,19,20).
What are the key properties of 2-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)propanoic acid?
2-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)propanoic acid has a molecular weight of 295.35 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 61057480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).