(3S,4R)-1-benzyl-4-(4-fluorophenyl)-6-oxopiperidine-3-carboxylic acid

C19H18FNO3 — CID 70033028

IUPAC(3S,4R)-1-benzyl-4-(4-fluorophenyl)-6-oxopiperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ccccc2)C(=O)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C19H18FNO3/c20-15-8-6-14(7-9-15)16-10-18(22)21(12-17(16)19(23)24)11-13-4-2-1-3-5-13/h1-9,16-17H,10-12H2,(H,23,24)/t16-,17+/m0/s1
InChIKeyLQTMIZMKLTUGCF-DLBZAZTESA-N
MW327.36 g/mol
LogP3.04
Rot. Bonds4

About (3S,4R)-1-benzyl-4-(4-fluorophenyl)-6-oxopiperidine-3-carboxylic acid

(3S,4R)-1-benzyl-4-(4-fluorophenyl)-6-oxopiperidine-3-carboxylic acid (PubChem CID 70033028) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-(4-fluorophenyl)-6-oxopiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-(4-fluorophenyl)-6-oxopiperidine-3-carboxylic acid
PubChem CID70033028
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Name(3S,4R)-1-benzyl-4-(4-fluorophenyl)-6-oxopiperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ccccc2)C(=O)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C19H18FNO3/c20-15-8-6-14(7-9-15)16-10-18(22)21(12-17(16)19(23)24)11-13-4-2-1-3-5-13/h1-9,16-17H,10-12H2,(H,23,24)/t16-,17+/m0/s1
InChIKeyLQTMIZMKLTUGCF-DLBZAZTESA-N
XLogP3.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-4-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 134347577
(3R,4S)-1-benzyl-4-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 134347611
1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 73012385
1-benzyl-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 134347537
(3S,4R)-4-(4-fluorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid
CID 70035367
(3R,4R)-3-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-4-carboxylic acid;hydrochloride
CID 71237648
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
methyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 42881896
N-benzyl-1-[(4-fluorophenyl)methyl]-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 113183539
(4S,5S)-5-(aminomethyl)-1-benzyl-4-(2,5-difluorophenyl)piperidin-2-one
CID 90654724
(3S)-1-benzyl-N-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2372506
(3S)-N-[(2-fluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 93017732

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-(4-fluorophenyl)-6-oxopiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-benzyl-4-(4-fluorophenyl)-6-oxopiperidine-3-carboxylic acid (CID 70033028) is (3S,4R)-1-benzyl-4-(4-fluorophenyl)-6-oxopiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-benzyl-4-(4-fluorophenyl)-6-oxopiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-benzyl-4-(4-fluorophenyl)-6-oxopiperidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2ccccc2)C(=O)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of (3S,4R)-1-benzyl-4-(4-fluorophenyl)-6-oxopiperidine-3-carboxylic acid?
The InChIKey is LQTMIZMKLTUGCF-DLBZAZTESA-N. The full InChI is InChI=1S/C19H18FNO3/c20-15-8-6-14(7-9-15)16-10-18(22)21(12-17(16)19(23)24)11-13-4-2-1-3-5-13/h1-9,16-17H,10-12H2,(H,23,24)/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-1-benzyl-4-(4-fluorophenyl)-6-oxopiperidine-3-carboxylic acid?
(3S,4R)-1-benzyl-4-(4-fluorophenyl)-6-oxopiperidine-3-carboxylic acid has a molecular weight of 327.36 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-(4-fluorophenyl)-6-oxopiperidine-3-carboxylic acid is sourced from PubChem (CID 70033028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).