(3S,4S)-3-benzyl-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxylic acid;formic acid

C20H28N2O6 — CID 154916066

IUPAC(3S,4S)-3-benzyl-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxylic acid;formic acid
SMILESO=C1CCCN1CCN1CC[C@H](O)[C@@](Cc2ccccc2)(C(=O)O)C1.O=CO
InChIInChI=1S/C19H26N2O4.CH2O2/c22-16-8-10-20(11-12-21-9-4-7-17(21)23)14-19(16,18(24)25)13-15-5-2-1-3-6-15;2-1-3/h1-3,5-6,16,22H,4,7-14H2,(H,24,25);1H,(H,2,3)/t16-,19-;/m0./s1
InChIKeyYFNMVLXIIOHFKF-QSVLQNJRSA-N
MW392.45 g/mol
LogP0.69
Rot. Bonds6

About (3S,4S)-3-benzyl-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxylic acid;formic acid

(3S,4S)-3-benzyl-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxylic acid;formic acid (PubChem CID 154916066) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is (3S,4S)-3-benzyl-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxylic acid;formic acid.

Molecular Properties

Compound Name(3S,4S)-3-benzyl-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxylic acid;formic acid
PubChem CID154916066
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name(3S,4S)-3-benzyl-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxylic acid;formic acid
SMILESO=C1CCCN1CCN1CC[C@H](O)[C@@](Cc2ccccc2)(C(=O)O)C1.O=CO
InChIInChI=1S/C19H26N2O4.CH2O2/c22-16-8-10-20(11-12-21-9-4-7-17(21)23)14-19(16,18(24)25)13-15-5-2-1-3-6-15;2-1-3/h1-3,5-6,16,22H,4,7-14H2,(H,24,25);1H,(H,2,3)/t16-,19-;/m0./s1
InChIKeyYFNMVLXIIOHFKF-QSVLQNJRSA-N
XLogP0.69
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-3-benzyl-4-hydroxy-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid
CID 164698577
(3S,4S)-3-benzyl-4-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidine-3-carboxylic acid
CID 135096885
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylic acid
CID 164695359
(3S,4S)-3-benzyl-1-[2-(tert-butylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135109583
(3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-[2-(2-methoxyethoxy)ethyl]piperidine-3-carboxylic acid;formic acid
CID 171316833
(3S,4S)-3-benzyl-1-[2-(cyclohexylmethylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135087423
(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-methyl-2-piperidin-1-ylpropyl)piperidine-3-carboxylic acid
CID 164694461
(3R,4R)-3-benzyl-1-[[3-[3-(dimethylamino)propoxy]phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
CID 171322398
(3R,4R)-3-benzyl-1-[(2-chloro-3-hydroxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 163308560
(3S,4S)-3-benzyl-4-hydroxy-1-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxylic acid
CID 135103560
(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic acid
CID 164695568
(3R,4R)-3-benzyl-1-[[4-(carboxymethoxy)phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 163306733

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-benzyl-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxylic acid;formic acid?
The IUPAC name of (3S,4S)-3-benzyl-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxylic acid;formic acid (CID 154916066) is (3S,4S)-3-benzyl-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxylic acid;formic acid.
What is the SMILES notation for (3S,4S)-3-benzyl-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxylic acid;formic acid?
The canonical SMILES for (3S,4S)-3-benzyl-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxylic acid;formic acid is O=C1CCCN1CCN1CC[C@H](O)[C@@](Cc2ccccc2)(C(=O)O)C1.O=CO.
What is the InChIKey of (3S,4S)-3-benzyl-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxylic acid;formic acid?
The InChIKey is YFNMVLXIIOHFKF-QSVLQNJRSA-N. The full InChI is InChI=1S/C19H26N2O4.CH2O2/c22-16-8-10-20(11-12-21-9-4-7-17(21)23)14-19(16,18(24)25)13-15-5-2-1-3-6-15;2-1-3/h1-3,5-6,16,22H,4,7-14H2,(H,24,25);1H,(H,2,3)/t16-,19-;/m0./s1.
What are the key properties of (3S,4S)-3-benzyl-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxylic acid;formic acid?
(3S,4S)-3-benzyl-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxylic acid;formic acid has a molecular weight of 392.45 g/mol, XLogP of 0.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-benzyl-4-hydroxy-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxylic acid;formic acid is sourced from PubChem (CID 154916066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).