(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylic acid

C19H23FN2O5 — CID 164695359

IUPAC(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylic acid
SMILESO=C1CCCN1CC(=O)N1CC[C@@H](O)[C@](Cc2ccc(F)cc2)(C(=O)O)C1
InChIInChI=1S/C19H23FN2O5/c20-14-5-3-13(4-6-14)10-19(18(26)27)12-22(9-7-15(19)23)17(25)11-21-8-1-2-16(21)24/h3-6,15,23H,1-2,7-12H2,(H,26,27)/t15-,19-/m1/s1
InChIKeyHFNOERNUHOKSGT-DNVCBOLYSA-N
MW378.40 g/mol
LogP0.65
Rot. Bonds5

About (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylic acid

(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylic acid (PubChem CID 164695359) has the molecular formula C19H23FN2O5 and a molecular weight of 378.40 g/mol. Its IUPAC name is (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylic acid
PubChem CID164695359
Molecular FormulaC19H23FN2O5
Molecular Weight378.40 g/mol
Exact Mass378.16
IUPAC Name(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylic acid
SMILESO=C1CCCN1CC(=O)N1CC[C@@H](O)[C@](Cc2ccc(F)cc2)(C(=O)O)C1
InChIInChI=1S/C19H23FN2O5/c20-14-5-3-13(4-6-14)10-19(18(26)27)12-22(9-7-15(19)23)17(25)11-21-8-1-2-16(21)24/h3-6,15,23H,1-2,7-12H2,(H,26,27)/t15-,19-/m1/s1
InChIKeyHFNOERNUHOKSGT-DNVCBOLYSA-N
XLogP0.65
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(5-methylhexanoyl)piperidine-3-carboxylic acid;formic acid
CID 166599176
(3R,4R)-1-(2,5-difluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164699393
(3R,4R)-1-(2,4-difluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164688146
(3R,4S)-1-(2-chloro-5-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164689178
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(5-hydroxypyridine-2-carbonyl)piperidine-3-carboxylic acid
CID 166617407
(3R,4S)-1-[2-(4-fluorophenyl)acetyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 162630367
(3S,4S)-3-benzyl-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxylic acid;formic acid
CID 154916066
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-pyrazin-2-ylpropanoyl)piperidine-3-carboxylic acid
CID 164688508
(3R,4S)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164697410
(3R,4S)-1-(3-fluoro-4-hydroxybenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 166622264
(3S,4S)-3-benzyl-4-hydroxy-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid
CID 135101245
(3R,4R)-1-(2-fluoro-4-methylbenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164694446

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylic acid (CID 164695359) is (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylic acid is O=C1CCCN1CC(=O)N1CC[C@@H](O)[C@](Cc2ccc(F)cc2)(C(=O)O)C1.
What is the InChIKey of (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylic acid?
The InChIKey is HFNOERNUHOKSGT-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H23FN2O5/c20-14-5-3-13(4-6-14)10-19(18(26)27)12-22(9-7-15(19)23)17(25)11-21-8-1-2-16(21)24/h3-6,15,23H,1-2,7-12H2,(H,26,27)/t15-,19-/m1/s1.
What are the key properties of (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylic acid?
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylic acid has a molecular weight of 378.40 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 164695359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).