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

C35H35NO3 — CID 46932773

IUPAC(3R,4R)-3-(2,2-dimethylpropanoyl)-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one
SMILESCC(C)(C)C(=O)[C@@H]1C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C35H35NO3/c1-34(2,3)32(37)31-30(25-39-24-26-16-8-4-9-17-26)36(33(31)38)35(27-18-10-5-11-19-27,28-20-12-6-13-21-28)29-22-14-7-15-23-29/h4-23,30-31H,24-25H2,1-3H3/t30-,31+/m0/s1
InChIKeyUBBUGJUTLGZKNQ-IOWSJCHKSA-N
MW517.67 g/mol
LogP6.64
Rot. Bonds9

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

(3R,4R)-3-(2,2-dimethylpropanoyl)-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one (PubChem CID 46932773) has the molecular formula C35H35NO3 and a molecular weight of 517.67 g/mol. Its IUPAC name is (3R,4R)-3-(2,2-dimethylpropanoyl)-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one.

Molecular Properties

Compound Name(3R,4R)-3-(2,2-dimethylpropanoyl)-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one
PubChem CID46932773
Molecular FormulaC35H35NO3
Molecular Weight517.67 g/mol
Exact Mass517.26
IUPAC Name(3R,4R)-3-(2,2-dimethylpropanoyl)-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one
SMILESCC(C)(C)C(=O)[C@@H]1C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C35H35NO3/c1-34(2,3)32(37)31-30(25-39-24-26-16-8-4-9-17-26)36(33(31)38)35(27-18-10-5-11-19-27,28-20-12-6-13-21-28)29-22-14-7-15-23-29/h4-23,30-31H,24-25H2,1-3H3/t30-,31+/m0/s1
InChIKeyUBBUGJUTLGZKNQ-IOWSJCHKSA-N
XLogP6.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 56.64
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

(3S,4R)-N-methoxy-N-methyl-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide
CID 46932581
1-(2-(Benzyloxy)-1-phenylethyl)-4-(tert-butoxymethyl)-3,3-dimethyl-2-azetidinone
CID 494852
(4R)-1-[(1S,2R)-2-methoxy-1,2-diphenylethyl]-3,3-dimethyl-4-phenylazetidin-2-one
CID 11257647
(3R,4S)-1-[(2S)-4-methyl-1-phenylmethoxypentan-2-yl]-4-phenyl-3-phenylmethoxyazetidin-2-one
CID 15094653
methyl (3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylate
CID 46932676
methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-4-oxo-1-(1-phenylethyl)azetidine-3-carboxylate
CID 135067818
methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-4-oxo-1-(1-phenylethyl)azetidine-3-carboxylate
CID 135068028
(4S)-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-1-[(1S)-1-phenyl-2-phenylmethoxyethyl]azetidin-2-one
CID 365802
(2R)-1-benzyl-2-(trityloxymethyl)-2,5-dihydropyridin-6-one
CID 102111996
(3R,4R)-N-methoxy-N-methyl-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide
CID 46932582
(3R,4R)-3-acetyl-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one
CID 46932772
(3R,5S)-1-benzyl-3-prop-2-enyl-5-(trityloxymethyl)pyrrolidin-2-one
CID 57136942

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(2,2-dimethylpropanoyl)-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one?
The IUPAC name of (3R,4R)-3-(2,2-dimethylpropanoyl)-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one (CID 46932773) is (3R,4R)-3-(2,2-dimethylpropanoyl)-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one.
What is the SMILES notation for (3R,4R)-3-(2,2-dimethylpropanoyl)-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one?
The canonical SMILES for (3R,4R)-3-(2,2-dimethylpropanoyl)-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one is CC(C)(C)C(=O)[C@@H]1C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1COCc1ccccc1.
What is the InChIKey of (3R,4R)-3-(2,2-dimethylpropanoyl)-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one?
The InChIKey is UBBUGJUTLGZKNQ-IOWSJCHKSA-N. The full InChI is InChI=1S/C35H35NO3/c1-34(2,3)32(37)31-30(25-39-24-26-16-8-4-9-17-26)36(33(31)38)35(27-18-10-5-11-19-27,28-20-12-6-13-21-28)29-22-14-7-15-23-29/h4-23,30-31H,24-25H2,1-3H3/t30-,31+/m0/s1.
What are the key properties of (3R,4R)-3-(2,2-dimethylpropanoyl)-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one?
(3R,4R)-3-(2,2-dimethylpropanoyl)-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one has a molecular weight of 517.67 g/mol, XLogP of 6.64, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(2,2-dimethylpropanoyl)-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one is sourced from PubChem (CID 46932773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).