(3S)-1-benzyl-3-[(1R)-1-hydroxydodecyl]pyrrolidine-2,5-dione

C23H35NO3 — CID 166439435

IUPAC(3S)-1-benzyl-3-[(1R)-1-hydroxydodecyl]pyrrolidine-2,5-dione
SMILESCCCCCCCCCCC[C@@H](O)[C@@H]1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C23H35NO3/c1-2-3-4-5-6-7-8-9-13-16-21(25)20-17-22(26)24(23(20)27)18-19-14-11-10-12-15-19/h10-12,14-15,20-21,25H,2-9,13,16-18H2,1H3/t20-,21+/m0/s1
InChIKeyHZSSHOFSMBSWQG-LEWJYISDSA-N
MW373.54 g/mol
LogP4.84
Rot. Bonds13

About (3S)-1-benzyl-3-[(1R)-1-hydroxydodecyl]pyrrolidine-2,5-dione

(3S)-1-benzyl-3-[(1R)-1-hydroxydodecyl]pyrrolidine-2,5-dione (PubChem CID 166439435) has the molecular formula C23H35NO3 and a molecular weight of 373.54 g/mol. Its IUPAC name is (3S)-1-benzyl-3-[(1R)-1-hydroxydodecyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-benzyl-3-[(1R)-1-hydroxydodecyl]pyrrolidine-2,5-dione
PubChem CID166439435
Molecular FormulaC23H35NO3
Molecular Weight373.54 g/mol
Exact Mass373.26
IUPAC Name(3S)-1-benzyl-3-[(1R)-1-hydroxydodecyl]pyrrolidine-2,5-dione
SMILESCCCCCCCCCCC[C@@H](O)[C@@H]1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C23H35NO3/c1-2-3-4-5-6-7-8-9-13-16-21(25)20-17-22(26)24(23(20)27)18-19-14-11-10-12-15-19/h10-12,14-15,20-21,25H,2-9,13,16-18H2,1H3/t20-,21+/m0/s1
InChIKeyHZSSHOFSMBSWQG-LEWJYISDSA-N
XLogP4.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-[(1R)-1-hydroxydodecyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-benzyl-3-[(1R)-1-hydroxydodecyl]pyrrolidine-2,5-dione (CID 166439435) is (3S)-1-benzyl-3-[(1R)-1-hydroxydodecyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-benzyl-3-[(1R)-1-hydroxydodecyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-benzyl-3-[(1R)-1-hydroxydodecyl]pyrrolidine-2,5-dione is CCCCCCCCCCC[C@@H](O)[C@@H]1CC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of (3S)-1-benzyl-3-[(1R)-1-hydroxydodecyl]pyrrolidine-2,5-dione?
The InChIKey is HZSSHOFSMBSWQG-LEWJYISDSA-N. The full InChI is InChI=1S/C23H35NO3/c1-2-3-4-5-6-7-8-9-13-16-21(25)20-17-22(26)24(23(20)27)18-19-14-11-10-12-15-19/h10-12,14-15,20-21,25H,2-9,13,16-18H2,1H3/t20-,21+/m0/s1.
What are the key properties of (3S)-1-benzyl-3-[(1R)-1-hydroxydodecyl]pyrrolidine-2,5-dione?
(3S)-1-benzyl-3-[(1R)-1-hydroxydodecyl]pyrrolidine-2,5-dione has a molecular weight of 373.54 g/mol, XLogP of 4.84, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-[(1R)-1-hydroxydodecyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 166439435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).