(3S,4R)-3-[(E)-but-1-enyl]-3-[(R)-hydroxy(phenyl)methyl]-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-2-one

C28H29NO2 — CID 23249642

IUPAC(3S,4R)-3-[(E)-but-1-enyl]-3-[(R)-hydroxy(phenyl)methyl]-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-2-one
SMILESCC/C=C/[C@]1([C@H](O)c2ccccc2)C(=O)N([C@@H](C)c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C28H29NO2/c1-3-4-20-28(26(30)24-18-12-7-13-19-24)25(23-16-10-6-11-17-23)29(27(28)31)21(2)22-14-8-5-9-15-22/h4-21,25-26,30H,3H2,1-2H3/b20-4+/t21-,25+,26+,28-/m0/s1
InChIKeyNOINDGOKBOXOJG-RFDPKTGDSA-N
MW411.55 g/mol
LogP6.02
Rot. Bonds7

About (3S,4R)-3-[(E)-but-1-enyl]-3-[(R)-hydroxy(phenyl)methyl]-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-2-one

(3S,4R)-3-[(E)-but-1-enyl]-3-[(R)-hydroxy(phenyl)methyl]-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-2-one (PubChem CID 23249642) has the molecular formula C28H29NO2 and a molecular weight of 411.55 g/mol. Its IUPAC name is (3S,4R)-3-[(E)-but-1-enyl]-3-[(R)-hydroxy(phenyl)methyl]-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-[(E)-but-1-enyl]-3-[(R)-hydroxy(phenyl)methyl]-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-2-one
PubChem CID23249642
Molecular FormulaC28H29NO2
Molecular Weight411.55 g/mol
Exact Mass411.22
IUPAC Name(3S,4R)-3-[(E)-but-1-enyl]-3-[(R)-hydroxy(phenyl)methyl]-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-2-one
SMILESCC/C=C/[C@]1([C@H](O)c2ccccc2)C(=O)N([C@@H](C)c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C28H29NO2/c1-3-4-20-28(26(30)24-18-12-7-13-19-24)25(23-16-10-6-11-17-23)29(27(28)31)21(2)22-14-8-5-9-15-22/h4-21,25-26,30H,3H2,1-2H3/b20-4+/t21-,25+,26+,28-/m0/s1
InChIKeyNOINDGOKBOXOJG-RFDPKTGDSA-N
XLogP6.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(E)-but-1-enyl]-3-[(R)-hydroxy(phenyl)methyl]-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-2-one?
The IUPAC name of (3S,4R)-3-[(E)-but-1-enyl]-3-[(R)-hydroxy(phenyl)methyl]-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-2-one (CID 23249642) is (3S,4R)-3-[(E)-but-1-enyl]-3-[(R)-hydroxy(phenyl)methyl]-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-2-one.
What is the SMILES notation for (3S,4R)-3-[(E)-but-1-enyl]-3-[(R)-hydroxy(phenyl)methyl]-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-2-one?
The canonical SMILES for (3S,4R)-3-[(E)-but-1-enyl]-3-[(R)-hydroxy(phenyl)methyl]-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-2-one is CC/C=C/[C@]1([C@H](O)c2ccccc2)C(=O)N([C@@H](C)c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-3-[(E)-but-1-enyl]-3-[(R)-hydroxy(phenyl)methyl]-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-2-one?
The InChIKey is NOINDGOKBOXOJG-RFDPKTGDSA-N. The full InChI is InChI=1S/C28H29NO2/c1-3-4-20-28(26(30)24-18-12-7-13-19-24)25(23-16-10-6-11-17-23)29(27(28)31)21(2)22-14-8-5-9-15-22/h4-21,25-26,30H,3H2,1-2H3/b20-4+/t21-,25+,26+,28-/m0/s1.
What are the key properties of (3S,4R)-3-[(E)-but-1-enyl]-3-[(R)-hydroxy(phenyl)methyl]-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-2-one?
(3S,4R)-3-[(E)-but-1-enyl]-3-[(R)-hydroxy(phenyl)methyl]-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-2-one has a molecular weight of 411.55 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(E)-but-1-enyl]-3-[(R)-hydroxy(phenyl)methyl]-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-2-one is sourced from PubChem (CID 23249642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).