(3S,4R)-3-acetyl-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one

C32H29NO3 — CID 46931375

IUPAC(3S,4R)-3-acetyl-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one
SMILESCC(=O)[C@H]1C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C32H29NO3/c1-24(34)30-29(23-36-22-25-14-6-2-7-15-25)33(31(30)35)32(26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-21,29-30H,22-23H2,1H3/t29-,30+/m0/s1
InChIKeyOLDUJDJTRGYSCI-XZWHSSHBSA-N
MW475.59 g/mol
LogP5.61
Rot. Bonds9

About (3S,4R)-3-acetyl-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one

(3S,4R)-3-acetyl-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one (PubChem CID 46931375) has the molecular formula C32H29NO3 and a molecular weight of 475.59 g/mol. Its IUPAC name is (3S,4R)-3-acetyl-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-acetyl-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one
PubChem CID46931375
Molecular FormulaC32H29NO3
Molecular Weight475.59 g/mol
Exact Mass475.21
IUPAC Name(3S,4R)-3-acetyl-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one
SMILESCC(=O)[C@H]1C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C32H29NO3/c1-24(34)30-29(23-36-22-25-14-6-2-7-15-25)33(31(30)35)32(26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-21,29-30H,22-23H2,1H3/t29-,30+/m0/s1
InChIKeyOLDUJDJTRGYSCI-XZWHSSHBSA-N
XLogP5.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-3-(3-bromobut-3-enoyl)-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one
CID 46931265
(3R,4R)-1-methyl-3-(2-methylprop-2-enoyl)-4-(phenylmethoxymethyl)azetidin-2-one
CID 122625875
(2R,3R)-2-phenyl-3-(phenylmethoxymethyl)-1-tritylaziridine
CID 102054848
methyl 4-[(2R,3R)-3-(phenylmethoxymethyl)-1-tritylaziridin-2-yl]benzoate
CID 102054850
1-[(2R,3S)-5-hydroxy-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone
CID 11121805
3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-1-en-2-yl-1-azabicyclo[3.2.0]heptan-7-one
CID 123603516
acetic acid;phenylmethoxymethylbenzene
CID 175214238
(2R)-2-(phenylmethoxymethyl)-1-tritylaziridine
CID 71714058
(3S,4S)-5-hydroxy-1,5-dimethyl-4-phenylmethoxy-3-(phenylmethoxymethyl)pyrrolidin-2-one
CID 50918033
1-[(4R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]ethanone
CID 155933007
(2S,3S,4S,5S)-1-hydroxy-2-(2-methylprop-2-enyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
CID 122363134
2,4-ditert-butyl-3-(phenylmethoxymethyl)cyclobutane-1,1-dicarboxylic acid
CID 172722458

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-acetyl-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one?
The IUPAC name of (3S,4R)-3-acetyl-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one (CID 46931375) is (3S,4R)-3-acetyl-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one.
What is the SMILES notation for (3S,4R)-3-acetyl-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one?
The canonical SMILES for (3S,4R)-3-acetyl-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one is CC(=O)[C@H]1C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1COCc1ccccc1.
What is the InChIKey of (3S,4R)-3-acetyl-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one?
The InChIKey is OLDUJDJTRGYSCI-XZWHSSHBSA-N. The full InChI is InChI=1S/C32H29NO3/c1-24(34)30-29(23-36-22-25-14-6-2-7-15-25)33(31(30)35)32(26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-21,29-30H,22-23H2,1H3/t29-,30+/m0/s1.
What are the key properties of (3S,4R)-3-acetyl-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one?
(3S,4R)-3-acetyl-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one has a molecular weight of 475.59 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-acetyl-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one is sourced from PubChem (CID 46931375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).