(3S,4S)-4-benzyl-1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-3-hydroxypiperidine-4-carboxylic acid

C19H19ClN2O5 — CID 135112979

IUPAC(3S,4S)-4-benzyl-1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-3-hydroxypiperidine-4-carboxylic acid
SMILESO=C(c1c[nH]c(=O)c(Cl)c1)N1CC[C@](Cc2ccccc2)(C(=O)O)[C@H](O)C1
InChIInChI=1S/C19H19ClN2O5/c20-14-8-13(10-21-16(14)24)17(25)22-7-6-19(18(26)27,15(23)11-22)9-12-4-2-1-3-5-12/h1-5,8,10,15,23H,6-7,9,11H2,(H,21,24)(H,26,27)/t15-,19-/m1/s1
InChIKeyOVMGGFUTZQLKLT-DNVCBOLYSA-N
MW390.82 g/mol
LogP1.55
Rot. Bonds4

About (3S,4S)-4-benzyl-1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-3-hydroxypiperidine-4-carboxylic acid

(3S,4S)-4-benzyl-1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-3-hydroxypiperidine-4-carboxylic acid (PubChem CID 135112979) has the molecular formula C19H19ClN2O5 and a molecular weight of 390.82 g/mol. Its IUPAC name is (3S,4S)-4-benzyl-1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-3-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-benzyl-1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-3-hydroxypiperidine-4-carboxylic acid
PubChem CID135112979
Molecular FormulaC19H19ClN2O5
Molecular Weight390.82 g/mol
Exact Mass390.10
IUPAC Name(3S,4S)-4-benzyl-1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-3-hydroxypiperidine-4-carboxylic acid
SMILESO=C(c1c[nH]c(=O)c(Cl)c1)N1CC[C@](Cc2ccccc2)(C(=O)O)[C@H](O)C1
InChIInChI=1S/C19H19ClN2O5/c20-14-8-13(10-21-16(14)24)17(25)22-7-6-19(18(26)27,15(23)11-22)9-12-4-2-1-3-5-12/h1-5,8,10,15,23H,6-7,9,11H2,(H,21,24)(H,26,27)/t15-,19-/m1/s1
InChIKeyOVMGGFUTZQLKLT-DNVCBOLYSA-N
XLogP1.55
TPSA110.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-4-benzyl-1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-3-hydroxypiperidine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-chloro-5-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidine-1-carbonyl]-1H-pyridin-2-one
CID 155909423
(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-benzyl-3-hydroxypiperidine-4-carboxylic acid
CID 157018241
(3S,4S)-4-benzyl-3-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-4-carboxylic acid
CID 135096483
(3S,4S)-4-benzyl-3-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidine-4-carboxylic acid
CID 135094629
(3S,4S)-4-benzyl-3-hydroxy-1-(3-hydroxypyridine-2-carbonyl)piperidine-4-carboxylic acid
CID 164690311
3-chloro-5-[3-(3-phenylpropanoyl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 70732162
(3R,4S)-4-benzyl-1-(2,3-dimethylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135100858
(3R,4S)-4-benzyl-1-(cyclopent-3-ene-1-carbonyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135108076
(3R,4S)-4-benzyl-3-hydroxy-1-(4-methylpentanoyl)piperidine-4-carboxylic acid
CID 135111794
5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3-chloro-1H-pyridin-2-one
CID 70708168
(3S,4S)-4-benzyl-1-(3-fluoro-2-methoxybenzoyl)-3-hydroxypiperidine-4-carboxylic acid
CID 156584913
(3R,4S)-4-benzyl-3-hydroxy-1-[3-(1-methylcyclopropyl)propanoyl]piperidine-4-carboxylic acid
CID 135118739

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-benzyl-1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-3-hydroxypiperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-4-benzyl-1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-3-hydroxypiperidine-4-carboxylic acid (CID 135112979) is (3S,4S)-4-benzyl-1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-3-hydroxypiperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-benzyl-1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-3-hydroxypiperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-4-benzyl-1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-3-hydroxypiperidine-4-carboxylic acid is O=C(c1c[nH]c(=O)c(Cl)c1)N1CC[C@](Cc2ccccc2)(C(=O)O)[C@H](O)C1.
What is the InChIKey of (3S,4S)-4-benzyl-1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-3-hydroxypiperidine-4-carboxylic acid?
The InChIKey is OVMGGFUTZQLKLT-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H19ClN2O5/c20-14-8-13(10-21-16(14)24)17(25)22-7-6-19(18(26)27,15(23)11-22)9-12-4-2-1-3-5-12/h1-5,8,10,15,23H,6-7,9,11H2,(H,21,24)(H,26,27)/t15-,19-/m1/s1.
What are the key properties of (3S,4S)-4-benzyl-1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-3-hydroxypiperidine-4-carboxylic acid?
(3S,4S)-4-benzyl-1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-3-hydroxypiperidine-4-carboxylic acid has a molecular weight of 390.82 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-benzyl-1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-3-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 135112979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).