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

C20H21NO4 — CID 134347611

IUPAC(3R,4S)-1-benzyl-4-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
SMILESCOc1ccc([C@H]2CC(=O)N(Cc3ccccc3)C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C20H21NO4/c1-25-16-9-7-15(8-10-16)17-11-19(22)21(13-18(17)20(23)24)12-14-5-3-2-4-6-14/h2-10,17-18H,11-13H2,1H3,(H,23,24)/t17-,18+/m1/s1
InChIKeyHICMNIHEOORWOR-MSOLQXFVSA-N
MW339.39 g/mol
LogP2.91
Rot. Bonds5

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

(3R,4S)-1-benzyl-4-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid (PubChem CID 134347611) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-4-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-4-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
PubChem CID134347611
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(3R,4S)-1-benzyl-4-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
SMILESCOc1ccc([C@H]2CC(=O)N(Cc3ccccc3)C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C20H21NO4/c1-25-16-9-7-15(8-10-16)17-11-19(22)21(13-18(17)20(23)24)12-14-5-3-2-4-6-14/h2-10,17-18H,11-13H2,1H3,(H,23,24)/t17-,18+/m1/s1
InChIKeyHICMNIHEOORWOR-MSOLQXFVSA-N
XLogP2.91
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 134347577
(3S,4R)-1-benzyl-4-(4-fluorophenyl)-6-oxopiperidine-3-carboxylic acid
CID 70033028
1-benzyl-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 134347537
N-benzyl-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109695
1-benzyl-N-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 18074627
N-[[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]methyl]-4-methoxybenzamide
CID 40898594
(3S)-1-[(4-methoxyphenyl)methyl]-5-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 93017903
(3R)-1-[(4-methoxyphenyl)methyl]-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 35672749
benzyl N-[1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]carbamate
CID 154897684
[2-(4-methoxyphenyl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 7281674
(3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9146852
(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-4-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-benzyl-4-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid (CID 134347611) is (3R,4S)-1-benzyl-4-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-benzyl-4-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-benzyl-4-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid is COc1ccc([C@H]2CC(=O)N(Cc3ccccc3)C[C@@H]2C(=O)O)cc1.
What is the InChIKey of (3R,4S)-1-benzyl-4-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid?
The InChIKey is HICMNIHEOORWOR-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H21NO4/c1-25-16-9-7-15(8-10-16)17-11-19(22)21(13-18(17)20(23)24)12-14-5-3-2-4-6-14/h2-10,17-18H,11-13H2,1H3,(H,23,24)/t17-,18+/m1/s1.
What are the key properties of (3R,4S)-1-benzyl-4-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid?
(3R,4S)-1-benzyl-4-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid has a molecular weight of 339.39 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-benzyl-4-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid is sourced from PubChem (CID 134347611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).