(2S,3R,4R)-4-hydroxy-N-(4-hydroxybutyl)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide

C16H22N2O4 — CID 126840637

IUPAC(2S,3R,4R)-4-hydroxy-N-(4-hydroxybutyl)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide
SMILESCN1C(=O)[C@H](O)[C@H](C(=O)NCCCCO)[C@H]1c1ccccc1
InChIInChI=1S/C16H22N2O4/c1-18-13(11-7-3-2-4-8-11)12(14(20)16(18)22)15(21)17-9-5-6-10-19/h2-4,7-8,12-14,19-20H,5-6,9-10H2,1H3,(H,17,21)/t12-,13-,14-/m1/s1
InChIKeyJRRGIRACLOVDBB-MGPQQGTHSA-N
MW306.36 g/mol
LogP0.07
Rot. Bonds6

About (2S,3R,4R)-4-hydroxy-N-(4-hydroxybutyl)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide

(2S,3R,4R)-4-hydroxy-N-(4-hydroxybutyl)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide (PubChem CID 126840637) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is (2S,3R,4R)-4-hydroxy-N-(4-hydroxybutyl)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R)-4-hydroxy-N-(4-hydroxybutyl)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide
PubChem CID126840637
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name(2S,3R,4R)-4-hydroxy-N-(4-hydroxybutyl)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide
SMILESCN1C(=O)[C@H](O)[C@H](C(=O)NCCCCO)[C@H]1c1ccccc1
InChIInChI=1S/C16H22N2O4/c1-18-13(11-7-3-2-4-8-11)12(14(20)16(18)22)15(21)17-9-5-6-10-19/h2-4,7-8,12-14,19-20H,5-6,9-10H2,1H3,(H,17,21)/t12-,13-,14-/m1/s1
InChIKeyJRRGIRACLOVDBB-MGPQQGTHSA-N
XLogP0.07
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-4-hydroxy-N-(4-hydroxybutyl)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (2S,3R,4R)-4-hydroxy-N-(4-hydroxybutyl)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide (CID 126840637) is (2S,3R,4R)-4-hydroxy-N-(4-hydroxybutyl)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3R,4R)-4-hydroxy-N-(4-hydroxybutyl)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3R,4R)-4-hydroxy-N-(4-hydroxybutyl)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide is CN1C(=O)[C@H](O)[C@H](C(=O)NCCCCO)[C@H]1c1ccccc1.
What is the InChIKey of (2S,3R,4R)-4-hydroxy-N-(4-hydroxybutyl)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide?
The InChIKey is JRRGIRACLOVDBB-MGPQQGTHSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-18-13(11-7-3-2-4-8-11)12(14(20)16(18)22)15(21)17-9-5-6-10-19/h2-4,7-8,12-14,19-20H,5-6,9-10H2,1H3,(H,17,21)/t12-,13-,14-/m1/s1.
What are the key properties of (2S,3R,4R)-4-hydroxy-N-(4-hydroxybutyl)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide?
(2S,3R,4R)-4-hydroxy-N-(4-hydroxybutyl)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide has a molecular weight of 306.36 g/mol, XLogP of 0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-4-hydroxy-N-(4-hydroxybutyl)-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 126840637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).