(3S)-3-(dibenzylamino)-5-hydroxy-1-pent-4-enylpyrrolidin-2-one

C23H28N2O2 — CID 166445687

IUPAC(3S)-3-(dibenzylamino)-5-hydroxy-1-pent-4-enylpyrrolidin-2-one
SMILESC=CCCCN1C(=O)[C@@H](N(Cc2ccccc2)Cc2ccccc2)CC1O
InChIInChI=1S/C23H28N2O2/c1-2-3-10-15-25-22(26)16-21(23(25)27)24(17-19-11-6-4-7-12-19)18-20-13-8-5-9-14-20/h2,4-9,11-14,21-22,26H,1,3,10,15-18H2/t21-,22?/m0/s1
InChIKeyKELGOJRVHBDJNT-HMTLIYDFSA-N
MW364.49 g/mol
LogP3.57
Rot. Bonds9

About (3S)-3-(dibenzylamino)-5-hydroxy-1-pent-4-enylpyrrolidin-2-one

(3S)-3-(dibenzylamino)-5-hydroxy-1-pent-4-enylpyrrolidin-2-one (PubChem CID 166445687) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is (3S)-3-(dibenzylamino)-5-hydroxy-1-pent-4-enylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-(dibenzylamino)-5-hydroxy-1-pent-4-enylpyrrolidin-2-one
PubChem CID166445687
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name(3S)-3-(dibenzylamino)-5-hydroxy-1-pent-4-enylpyrrolidin-2-one
SMILESC=CCCCN1C(=O)[C@@H](N(Cc2ccccc2)Cc2ccccc2)CC1O
InChIInChI=1S/C23H28N2O2/c1-2-3-10-15-25-22(26)16-21(23(25)27)24(17-19-11-6-4-7-12-19)18-20-13-8-5-9-14-20/h2,4-9,11-14,21-22,26H,1,3,10,15-18H2/t21-,22?/m0/s1
InChIKeyKELGOJRVHBDJNT-HMTLIYDFSA-N
XLogP3.57
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(dibenzylamino)-5-hydroxy-1-pent-4-enylpyrrolidin-2-one?
The IUPAC name of (3S)-3-(dibenzylamino)-5-hydroxy-1-pent-4-enylpyrrolidin-2-one (CID 166445687) is (3S)-3-(dibenzylamino)-5-hydroxy-1-pent-4-enylpyrrolidin-2-one.
What is the SMILES notation for (3S)-3-(dibenzylamino)-5-hydroxy-1-pent-4-enylpyrrolidin-2-one?
The canonical SMILES for (3S)-3-(dibenzylamino)-5-hydroxy-1-pent-4-enylpyrrolidin-2-one is C=CCCCN1C(=O)[C@@H](N(Cc2ccccc2)Cc2ccccc2)CC1O.
What is the InChIKey of (3S)-3-(dibenzylamino)-5-hydroxy-1-pent-4-enylpyrrolidin-2-one?
The InChIKey is KELGOJRVHBDJNT-HMTLIYDFSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-2-3-10-15-25-22(26)16-21(23(25)27)24(17-19-11-6-4-7-12-19)18-20-13-8-5-9-14-20/h2,4-9,11-14,21-22,26H,1,3,10,15-18H2/t21-,22?/m0/s1.
What are the key properties of (3S)-3-(dibenzylamino)-5-hydroxy-1-pent-4-enylpyrrolidin-2-one?
(3S)-3-(dibenzylamino)-5-hydroxy-1-pent-4-enylpyrrolidin-2-one has a molecular weight of 364.49 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(dibenzylamino)-5-hydroxy-1-pent-4-enylpyrrolidin-2-one is sourced from PubChem (CID 166445687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).