(3R)-1-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid

C21H24FNO4 — CID 129460497

IUPAC(3R)-1-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc([C@@H](c2ccccc2OC)N2CCC[C@@H](C(=O)O)C2)cc1F
InChIInChI=1S/C21H24FNO4/c1-26-18-8-4-3-7-16(18)20(14-9-10-19(27-2)17(22)12-14)23-11-5-6-15(13-23)21(24)25/h3-4,7-10,12,15,20H,5-6,11,13H2,1-2H3,(H,24,25)/t15-,20+/m1/s1
InChIKeyKGPUGLPYIMRJCY-QRWLVFNGSA-N
MW373.42 g/mol
LogP3.73
Rot. Bonds6

About (3R)-1-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid

(3R)-1-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 129460497) has the molecular formula C21H24FNO4 and a molecular weight of 373.42 g/mol. Its IUPAC name is (3R)-1-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID129460497
Molecular FormulaC21H24FNO4
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name(3R)-1-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc([C@@H](c2ccccc2OC)N2CCC[C@@H](C(=O)O)C2)cc1F
InChIInChI=1S/C21H24FNO4/c1-26-18-8-4-3-7-16(18)20(14-9-10-19(27-2)17(22)12-14)23-11-5-6-15(13-23)21(24)25/h3-4,7-10,12,15,20H,5-6,11,13H2,1-2H3,(H,24,25)/t15-,20+/m1/s1
InChIKeyKGPUGLPYIMRJCY-QRWLVFNGSA-N
XLogP3.73
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-1-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4004052
1-[(3-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4672401
1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5171074
1-[1-benzothiophen-2-yl-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3905662
1-[(3-bromophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4575395
1-[(4-bromophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3963345
1-[(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3926081
1-[[4-(dimethylamino)phenyl]-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3559742
1-[(5-bromo-2-methoxyphenyl)-naphthalen-2-ylmethyl]piperidine-3-carboxylic acid
CID 4315687
1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 4238346
1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3973428
1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3561006

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 129460497) is (3R)-1-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid is COc1ccc([C@@H](c2ccccc2OC)N2CCC[C@@H](C(=O)O)C2)cc1F.
What is the InChIKey of (3R)-1-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is KGPUGLPYIMRJCY-QRWLVFNGSA-N. The full InChI is InChI=1S/C21H24FNO4/c1-26-18-8-4-3-7-16(18)20(14-9-10-19(27-2)17(22)12-14)23-11-5-6-15(13-23)21(24)25/h3-4,7-10,12,15,20H,5-6,11,13H2,1-2H3,(H,24,25)/t15-,20+/m1/s1.
What are the key properties of (3R)-1-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
(3R)-1-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 373.42 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 129460497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).