(2S,4R)-2-(2-fluorophenyl)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid

C20H20FNO4 — CID 165141948

IUPAC(2S,4R)-2-(2-fluorophenyl)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(C(=O)OCc2ccccc2)[C@H](c2ccccc2F)C1
InChIInChI=1S/C20H20FNO4/c21-17-9-5-4-8-16(17)18-12-15(19(23)24)10-11-22(18)20(25)26-13-14-6-2-1-3-7-14/h1-9,15,18H,10-13H2,(H,23,24)/t15-,18+/m1/s1
InChIKeyQELSFCLYUJYVIK-QAPCUYQASA-N
MW357.38 g/mol
LogP4.00
Rot. Bonds4

About (2S,4R)-2-(2-fluorophenyl)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid

(2S,4R)-2-(2-fluorophenyl)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid (PubChem CID 165141948) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is (2S,4R)-2-(2-fluorophenyl)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-(2-fluorophenyl)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
PubChem CID165141948
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Name(2S,4R)-2-(2-fluorophenyl)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(C(=O)OCc2ccccc2)[C@H](c2ccccc2F)C1
InChIInChI=1S/C20H20FNO4/c21-17-9-5-4-8-16(17)18-12-15(19(23)24)10-11-22(18)20(25)26-13-14-6-2-1-3-7-14/h1-9,15,18H,10-13H2,(H,23,24)/t15-,18+/m1/s1
InChIKeyQELSFCLYUJYVIK-QAPCUYQASA-N
XLogP4.00
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate
CID 129067856
benzyl 3-(aminomethyl)-2-(2-fluorophenyl)pyrrolidine-1-carboxylate
CID 83855434
benzyl (2S,4R)-4-fluoro-2-phenylpiperidine-1-carboxylate
CID 140925152
(3R,5S)-5-phenyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 102278836
benzyl (1S,8R)-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 175961281
1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate
CID 135393323
benzyl (8R)-4-(3-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 122577983
benzyl 2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 175376417
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl 2-(2-pyrrolidin-1-yl-3-pyridinyl)piperidine-1-carboxylate
CID 102541489
benzyl (1R,5R,7R)-7-benzoyl-9-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate
CID 134834541
benzyl (2R,4S)-2-(3,4-difluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 86672011

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(2-fluorophenyl)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid?
The IUPAC name of (2S,4R)-2-(2-fluorophenyl)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid (CID 165141948) is (2S,4R)-2-(2-fluorophenyl)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-(2-fluorophenyl)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid?
The canonical SMILES for (2S,4R)-2-(2-fluorophenyl)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid is O=C(O)[C@@H]1CCN(C(=O)OCc2ccccc2)[C@H](c2ccccc2F)C1.
What is the InChIKey of (2S,4R)-2-(2-fluorophenyl)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid?
The InChIKey is QELSFCLYUJYVIK-QAPCUYQASA-N. The full InChI is InChI=1S/C20H20FNO4/c21-17-9-5-4-8-16(17)18-12-15(19(23)24)10-11-22(18)20(25)26-13-14-6-2-1-3-7-14/h1-9,15,18H,10-13H2,(H,23,24)/t15-,18+/m1/s1.
What are the key properties of (2S,4R)-2-(2-fluorophenyl)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid?
(2S,4R)-2-(2-fluorophenyl)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid has a molecular weight of 357.38 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(2-fluorophenyl)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 165141948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).