(4S)-1-benzyl-4-[(1S)-1,2-dihydroxyethyl]pyrrolidin-2-one;(3S)-1-benzyl-5-oxopyrrolidine-3-carbaldehyde

C25H30N2O5 — CID 157458587

IUPAC(4S)-1-benzyl-4-[(1S)-1,2-dihydroxyethyl]pyrrolidin-2-one;(3S)-1-benzyl-5-oxopyrrolidine-3-carbaldehyde
SMILESO=C1C[C@H]([C@H](O)CO)CN1Cc1ccccc1.O=C[C@H]1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C13H17NO3.C12H13NO2/c15-9-12(16)11-6-13(17)14(8-11)7-10-4-2-1-3-5-10;14-9-11-6-12(15)13(8-11)7-10-4-2-1-3-5-10/h1-5,11-12,15-16H,6-9H2;1-5,9,11H,6-8H2/t11-,12+;11-/m00/s1
InChIKeyBTQQNHAXCPWBTF-DDXQKMAVSA-N
MW438.52 g/mol
LogP1.62
Rot. Bonds7

About (4S)-1-benzyl-4-[(1S)-1,2-dihydroxyethyl]pyrrolidin-2-one;(3S)-1-benzyl-5-oxopyrrolidine-3-carbaldehyde

(4S)-1-benzyl-4-[(1S)-1,2-dihydroxyethyl]pyrrolidin-2-one;(3S)-1-benzyl-5-oxopyrrolidine-3-carbaldehyde (PubChem CID 157458587) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is (4S)-1-benzyl-4-[(1S)-1,2-dihydroxyethyl]pyrrolidin-2-one;(3S)-1-benzyl-5-oxopyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name(4S)-1-benzyl-4-[(1S)-1,2-dihydroxyethyl]pyrrolidin-2-one;(3S)-1-benzyl-5-oxopyrrolidine-3-carbaldehyde
PubChem CID157458587
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name(4S)-1-benzyl-4-[(1S)-1,2-dihydroxyethyl]pyrrolidin-2-one;(3S)-1-benzyl-5-oxopyrrolidine-3-carbaldehyde
SMILESO=C1C[C@H]([C@H](O)CO)CN1Cc1ccccc1.O=C[C@H]1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C13H17NO3.C12H13NO2/c15-9-12(16)11-6-13(17)14(8-11)7-10-4-2-1-3-5-10;14-9-11-6-12(15)13(8-11)7-10-4-2-1-3-5-10/h1-5,11-12,15-16H,6-9H2;1-5,9,11H,6-8H2/t11-,12+;11-/m00/s1
InChIKeyBTQQNHAXCPWBTF-DDXQKMAVSA-N
XLogP1.62
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde
CID 97182063
1-benzyl-4-[(2R)-1,1-difluoropropan-2-yl]pyrrolidin-2-one
CID 141420568
(5S)-1-benzyl-5-[(1S)-1-hydroxyethyl]piperidin-2-one
CID 122231032
4-[(1S)-1-amino-2-methoxyethyl]-1-benzylpyrrolidin-2-one
CID 139782002
1-[[4-(hydroxymethyl)phenyl]methyl]-4-propan-2-ylpyrrolidin-2-one
CID 104512318
1-benzyl-N-[3-(methylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 119431391
1-benzyl-N-(1-hydroxy-3-methylbutan-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 91638875
2-(1-benzyl-5-oxopyrrolidin-3-yl)-N-methylacetamide
CID 139763375
1-[(4-benzylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 22292958
1-[2-(4-formyl-2-oxopyrrolidin-1-yl)ethyl]-5-oxopyrrolidine-3-carbaldehyde
CID 22035597
4-(aminomethyl)-1-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid
CID 14129465
1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbaldehyde
CID 142573811

Frequently Asked Questions

What is the IUPAC name of (4S)-1-benzyl-4-[(1S)-1,2-dihydroxyethyl]pyrrolidin-2-one;(3S)-1-benzyl-5-oxopyrrolidine-3-carbaldehyde?
The IUPAC name of (4S)-1-benzyl-4-[(1S)-1,2-dihydroxyethyl]pyrrolidin-2-one;(3S)-1-benzyl-5-oxopyrrolidine-3-carbaldehyde (CID 157458587) is (4S)-1-benzyl-4-[(1S)-1,2-dihydroxyethyl]pyrrolidin-2-one;(3S)-1-benzyl-5-oxopyrrolidine-3-carbaldehyde.
What is the SMILES notation for (4S)-1-benzyl-4-[(1S)-1,2-dihydroxyethyl]pyrrolidin-2-one;(3S)-1-benzyl-5-oxopyrrolidine-3-carbaldehyde?
The canonical SMILES for (4S)-1-benzyl-4-[(1S)-1,2-dihydroxyethyl]pyrrolidin-2-one;(3S)-1-benzyl-5-oxopyrrolidine-3-carbaldehyde is O=C1C[C@H]([C@H](O)CO)CN1Cc1ccccc1.O=C[C@H]1CC(=O)N(Cc2ccccc2)C1.
What is the InChIKey of (4S)-1-benzyl-4-[(1S)-1,2-dihydroxyethyl]pyrrolidin-2-one;(3S)-1-benzyl-5-oxopyrrolidine-3-carbaldehyde?
The InChIKey is BTQQNHAXCPWBTF-DDXQKMAVSA-N. The full InChI is InChI=1S/C13H17NO3.C12H13NO2/c15-9-12(16)11-6-13(17)14(8-11)7-10-4-2-1-3-5-10;14-9-11-6-12(15)13(8-11)7-10-4-2-1-3-5-10/h1-5,11-12,15-16H,6-9H2;1-5,9,11H,6-8H2/t11-,12+;11-/m00/s1.
What are the key properties of (4S)-1-benzyl-4-[(1S)-1,2-dihydroxyethyl]pyrrolidin-2-one;(3S)-1-benzyl-5-oxopyrrolidine-3-carbaldehyde?
(4S)-1-benzyl-4-[(1S)-1,2-dihydroxyethyl]pyrrolidin-2-one;(3S)-1-benzyl-5-oxopyrrolidine-3-carbaldehyde has a molecular weight of 438.52 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-benzyl-4-[(1S)-1,2-dihydroxyethyl]pyrrolidin-2-one;(3S)-1-benzyl-5-oxopyrrolidine-3-carbaldehyde is sourced from PubChem (CID 157458587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).