(4R)-1-benzyl-3-[(3S)-3-ethyloxiran-2-yl]-3-[(R)-hydroxy(phenyl)methyl]-4-phenylazetidin-2-one

C27H27NO3 — CID 134842505

IUPAC(4R)-1-benzyl-3-[(3S)-3-ethyloxiran-2-yl]-3-[(R)-hydroxy(phenyl)methyl]-4-phenylazetidin-2-one
SMILESCC[C@@H]1OC1C1([C@H](O)c2ccccc2)C(=O)N(Cc2ccccc2)C1c1ccccc1
InChIInChI=1S/C27H27NO3/c1-2-22-25(31-22)27(24(29)21-16-10-5-11-17-21)23(20-14-8-4-9-15-20)28(26(27)30)18-19-12-6-3-7-13-19/h3-17,22-25,29H,2,18H2,1H3/t22-,23?,24+,25?,27?/m0/s1
InChIKeyWFPZXAGHKQMVGI-YZPODMKVSA-N
MW413.52 g/mol
LogP4.67
Rot. Bonds7

About (4R)-1-benzyl-3-[(3S)-3-ethyloxiran-2-yl]-3-[(R)-hydroxy(phenyl)methyl]-4-phenylazetidin-2-one

(4R)-1-benzyl-3-[(3S)-3-ethyloxiran-2-yl]-3-[(R)-hydroxy(phenyl)methyl]-4-phenylazetidin-2-one (PubChem CID 134842505) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is (4R)-1-benzyl-3-[(3S)-3-ethyloxiran-2-yl]-3-[(R)-hydroxy(phenyl)methyl]-4-phenylazetidin-2-one.

Molecular Properties

Compound Name(4R)-1-benzyl-3-[(3S)-3-ethyloxiran-2-yl]-3-[(R)-hydroxy(phenyl)methyl]-4-phenylazetidin-2-one
PubChem CID134842505
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name(4R)-1-benzyl-3-[(3S)-3-ethyloxiran-2-yl]-3-[(R)-hydroxy(phenyl)methyl]-4-phenylazetidin-2-one
SMILESCC[C@@H]1OC1C1([C@H](O)c2ccccc2)C(=O)N(Cc2ccccc2)C1c1ccccc1
InChIInChI=1S/C27H27NO3/c1-2-22-25(31-22)27(24(29)21-16-10-5-11-17-21)23(20-14-8-4-9-15-20)28(26(27)30)18-19-12-6-3-7-13-19/h3-17,22-25,29H,2,18H2,1H3/t22-,23?,24+,25?,27?/m0/s1
InChIKeyWFPZXAGHKQMVGI-YZPODMKVSA-N
XLogP4.67
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-benzyl-3-[(3S)-3-ethyloxiran-2-yl]-3-[(R)-hydroxy(phenyl)methyl]-4-phenylazetidin-2-one?
The IUPAC name of (4R)-1-benzyl-3-[(3S)-3-ethyloxiran-2-yl]-3-[(R)-hydroxy(phenyl)methyl]-4-phenylazetidin-2-one (CID 134842505) is (4R)-1-benzyl-3-[(3S)-3-ethyloxiran-2-yl]-3-[(R)-hydroxy(phenyl)methyl]-4-phenylazetidin-2-one.
What is the SMILES notation for (4R)-1-benzyl-3-[(3S)-3-ethyloxiran-2-yl]-3-[(R)-hydroxy(phenyl)methyl]-4-phenylazetidin-2-one?
The canonical SMILES for (4R)-1-benzyl-3-[(3S)-3-ethyloxiran-2-yl]-3-[(R)-hydroxy(phenyl)methyl]-4-phenylazetidin-2-one is CC[C@@H]1OC1C1([C@H](O)c2ccccc2)C(=O)N(Cc2ccccc2)C1c1ccccc1.
What is the InChIKey of (4R)-1-benzyl-3-[(3S)-3-ethyloxiran-2-yl]-3-[(R)-hydroxy(phenyl)methyl]-4-phenylazetidin-2-one?
The InChIKey is WFPZXAGHKQMVGI-YZPODMKVSA-N. The full InChI is InChI=1S/C27H27NO3/c1-2-22-25(31-22)27(24(29)21-16-10-5-11-17-21)23(20-14-8-4-9-15-20)28(26(27)30)18-19-12-6-3-7-13-19/h3-17,22-25,29H,2,18H2,1H3/t22-,23?,24+,25?,27?/m0/s1.
What are the key properties of (4R)-1-benzyl-3-[(3S)-3-ethyloxiran-2-yl]-3-[(R)-hydroxy(phenyl)methyl]-4-phenylazetidin-2-one?
(4R)-1-benzyl-3-[(3S)-3-ethyloxiran-2-yl]-3-[(R)-hydroxy(phenyl)methyl]-4-phenylazetidin-2-one has a molecular weight of 413.52 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-benzyl-3-[(3S)-3-ethyloxiran-2-yl]-3-[(R)-hydroxy(phenyl)methyl]-4-phenylazetidin-2-one is sourced from PubChem (CID 134842505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).