(3S,4R)-N-methoxy-N-methyl-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide

C33H32N2O4 — CID 46932581

IUPAC(3S,4R)-N-methoxy-N-methyl-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide
SMILESCON(C)C(=O)[C@@H]1C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C33H32N2O4/c1-34(38-2)31(36)30-29(24-39-23-25-15-7-3-8-16-25)35(32(30)37)33(26-17-9-4-10-18-26,27-19-11-5-12-20-27)28-21-13-6-14-22-28/h3-22,29-30H,23-24H2,1-2H3/t29-,30+/m0/s1
InChIKeyXIBBBYQQHBGESV-XZWHSSHBSA-N
MW520.63 g/mol
LogP5.04
Rot. Bonds10

About (3S,4R)-N-methoxy-N-methyl-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide

(3S,4R)-N-methoxy-N-methyl-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide (PubChem CID 46932581) has the molecular formula C33H32N2O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is (3S,4R)-N-methoxy-N-methyl-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-methoxy-N-methyl-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide
PubChem CID46932581
Molecular FormulaC33H32N2O4
Molecular Weight520.63 g/mol
Exact Mass520.24
IUPAC Name(3S,4R)-N-methoxy-N-methyl-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide
SMILESCON(C)C(=O)[C@@H]1C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C33H32N2O4/c1-34(38-2)31(36)30-29(24-39-23-25-15-7-3-8-16-25)35(32(30)37)33(26-17-9-4-10-18-26,27-19-11-5-12-20-27)28-21-13-6-14-22-28/h3-22,29-30H,23-24H2,1-2H3/t29-,30+/m0/s1
InChIKeyXIBBBYQQHBGESV-XZWHSSHBSA-N
XLogP5.04
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-N-benzyl-2-oxo-N-phenyl-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide
CID 101837420
methyl (3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylate
CID 46932676
(3R,4R)-N-benzyl-2-oxo-N-phenyl-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide
CID 139038594
(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,4R)-3-(2,2-dimethylpropanoyl)-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one
CID 46932773
benzyl (2S)-2-[[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-(2-methylpropoxycarbonyl)amino]-4-oxo-4-(tritylamino)butanoate
CID 90287089
benzyl (2S)-2-[[(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]-propanoylamino]-4-oxo-4-(tritylamino)butanoate
CID 90287096
(3S,4R)-N-benzyl-2-oxo-N-phenyl-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide
CID 101837421
(3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylic acid
CID 140746559
(3R,4R)-3-(2-methylprop-2-enoyl)-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one
CID 140746561
(3S,4R)-3-acetyl-1-benzyl-4-[methoxy(diphenyl)methyl]azetidin-2-one
CID 10862258

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-methoxy-N-methyl-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-methoxy-N-methyl-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide (CID 46932581) is (3S,4R)-N-methoxy-N-methyl-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-methoxy-N-methyl-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-methoxy-N-methyl-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide is CON(C)C(=O)[C@@H]1C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1COCc1ccccc1.
What is the InChIKey of (3S,4R)-N-methoxy-N-methyl-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide?
The InChIKey is XIBBBYQQHBGESV-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H32N2O4/c1-34(38-2)31(36)30-29(24-39-23-25-15-7-3-8-16-25)35(32(30)37)33(26-17-9-4-10-18-26,27-19-11-5-12-20-27)28-21-13-6-14-22-28/h3-22,29-30H,23-24H2,1-2H3/t29-,30+/m0/s1.
What are the key properties of (3S,4R)-N-methoxy-N-methyl-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide?
(3S,4R)-N-methoxy-N-methyl-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide has a molecular weight of 520.63 g/mol, XLogP of 5.04, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-methoxy-N-methyl-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide is sourced from PubChem (CID 46932581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).