(2S)-2-(3-fluoro-4-methoxyphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid

C20H27FN2O4 — CID 97198289

IUPAC(2S)-2-(3-fluoro-4-methoxyphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid
SMILESCOc1ccc([C@@H](C(=O)O)N2CCC(C(=O)N3CCCCC3)CC2)cc1F
InChIInChI=1S/C20H27FN2O4/c1-27-17-6-5-15(13-16(17)21)18(20(25)26)22-11-7-14(8-12-22)19(24)23-9-3-2-4-10-23/h5-6,13-14,18H,2-4,7-12H2,1H3,(H,25,26)/t18-/m0/s1
InChIKeyIRNVBZMFYFTFOG-SFHVURJKSA-N
MW378.44 g/mol
LogP2.68
Rot. Bonds5

About (2S)-2-(3-fluoro-4-methoxyphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid

(2S)-2-(3-fluoro-4-methoxyphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid (PubChem CID 97198289) has the molecular formula C20H27FN2O4 and a molecular weight of 378.44 g/mol. Its IUPAC name is (2S)-2-(3-fluoro-4-methoxyphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(3-fluoro-4-methoxyphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid
PubChem CID97198289
Molecular FormulaC20H27FN2O4
Molecular Weight378.44 g/mol
Exact Mass378.20
IUPAC Name(2S)-2-(3-fluoro-4-methoxyphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid
SMILESCOc1ccc([C@@H](C(=O)O)N2CCC(C(=O)N3CCCCC3)CC2)cc1F
InChIInChI=1S/C20H27FN2O4/c1-27-17-6-5-15(13-16(17)21)18(20(25)26)22-11-7-14(8-12-22)19(24)23-9-3-2-4-10-23/h5-6,13-14,18H,2-4,7-12H2,1H3,(H,25,26)/t18-/m0/s1
InChIKeyIRNVBZMFYFTFOG-SFHVURJKSA-N
XLogP2.68
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(3-fluoro-4-methoxyphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic 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

(2S)-2-(4-methoxy-3-methylphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid
CID 97208051
2-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetic acid;formic acid
CID 154913651
(2R)-2-(3-fluoro-4-methoxyphenyl)-2-(4-pyridin-3-yloxypiperidin-1-yl)acetic acid
CID 97278780
(2R)-2-(2,6-difluorophenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid
CID 97190780
cyclohexyl-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]methanone
CID 110801032
2-chloro-2-(3-fluoro-4-methoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 65101013
1-[(3-fluoro-4-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4554341
1-[(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5177950
2-(cycloheptylamino)-2-(3-fluoro-4-methoxyphenyl)acetic acid
CID 65096305
2-(3-fluoro-4-methoxyphenyl)-3-pyrrolidin-1-ylpropanoic acid
CID 82092193
1-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperidine-1,4-dicarboxamide
CID 94492379
1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3567444

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-fluoro-4-methoxyphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid?
The IUPAC name of (2S)-2-(3-fluoro-4-methoxyphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid (CID 97198289) is (2S)-2-(3-fluoro-4-methoxyphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-(3-fluoro-4-methoxyphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-(3-fluoro-4-methoxyphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid is COc1ccc([C@@H](C(=O)O)N2CCC(C(=O)N3CCCCC3)CC2)cc1F.
What is the InChIKey of (2S)-2-(3-fluoro-4-methoxyphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid?
The InChIKey is IRNVBZMFYFTFOG-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27FN2O4/c1-27-17-6-5-15(13-16(17)21)18(20(25)26)22-11-7-14(8-12-22)19(24)23-9-3-2-4-10-23/h5-6,13-14,18H,2-4,7-12H2,1H3,(H,25,26)/t18-/m0/s1.
What are the key properties of (2S)-2-(3-fluoro-4-methoxyphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid?
(2S)-2-(3-fluoro-4-methoxyphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid has a molecular weight of 378.44 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-fluoro-4-methoxyphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid is sourced from PubChem (CID 97198289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).