(3S,4R)-N-(2-bromophenyl)-N-(methoxymethyl)-2-oxo-4-(phenylmethoxymethyl)azetidine-3-carboxamide

C20H21BrN2O4 — CID 129068292

IUPAC(3S,4R)-N-(2-bromophenyl)-N-(methoxymethyl)-2-oxo-4-(phenylmethoxymethyl)azetidine-3-carboxamide
SMILESCOCN(C(=O)[C@@H]1C(=O)N[C@H]1COCc1ccccc1)c1ccccc1Br
InChIInChI=1S/C20H21BrN2O4/c1-26-13-23(17-10-6-5-9-15(17)21)20(25)18-16(22-19(18)24)12-27-11-14-7-3-2-4-8-14/h2-10,16,18H,11-13H2,1H3,(H,22,24)/t16-,18-/m0/s1
InChIKeyHYRWJHWGPWUAKV-WMZOPIPTSA-N
MW433.30 g/mol
LogP2.72
Rot. Bonds8

About (3S,4R)-N-(2-bromophenyl)-N-(methoxymethyl)-2-oxo-4-(phenylmethoxymethyl)azetidine-3-carboxamide

(3S,4R)-N-(2-bromophenyl)-N-(methoxymethyl)-2-oxo-4-(phenylmethoxymethyl)azetidine-3-carboxamide (PubChem CID 129068292) has the molecular formula C20H21BrN2O4 and a molecular weight of 433.30 g/mol. Its IUPAC name is (3S,4R)-N-(2-bromophenyl)-N-(methoxymethyl)-2-oxo-4-(phenylmethoxymethyl)azetidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-(2-bromophenyl)-N-(methoxymethyl)-2-oxo-4-(phenylmethoxymethyl)azetidine-3-carboxamide
PubChem CID129068292
Molecular FormulaC20H21BrN2O4
Molecular Weight433.30 g/mol
Exact Mass432.07
IUPAC Name(3S,4R)-N-(2-bromophenyl)-N-(methoxymethyl)-2-oxo-4-(phenylmethoxymethyl)azetidine-3-carboxamide
SMILESCOCN(C(=O)[C@@H]1C(=O)N[C@H]1COCc1ccccc1)c1ccccc1Br
InChIInChI=1S/C20H21BrN2O4/c1-26-13-23(17-10-6-5-9-15(17)21)20(25)18-16(22-19(18)24)12-27-11-14-7-3-2-4-8-14/h2-10,16,18H,11-13H2,1H3,(H,22,24)/t16-,18-/m0/s1
InChIKeyHYRWJHWGPWUAKV-WMZOPIPTSA-N
XLogP2.72
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(2-bromophenyl)-N-(methoxymethyl)-2-oxo-4-(phenylmethoxymethyl)azetidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-(2-bromophenyl)-N-(methoxymethyl)-2-oxo-4-(phenylmethoxymethyl)azetidine-3-carboxamide (CID 129068292) is (3S,4R)-N-(2-bromophenyl)-N-(methoxymethyl)-2-oxo-4-(phenylmethoxymethyl)azetidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-(2-bromophenyl)-N-(methoxymethyl)-2-oxo-4-(phenylmethoxymethyl)azetidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-(2-bromophenyl)-N-(methoxymethyl)-2-oxo-4-(phenylmethoxymethyl)azetidine-3-carboxamide is COCN(C(=O)[C@@H]1C(=O)N[C@H]1COCc1ccccc1)c1ccccc1Br.
What is the InChIKey of (3S,4R)-N-(2-bromophenyl)-N-(methoxymethyl)-2-oxo-4-(phenylmethoxymethyl)azetidine-3-carboxamide?
The InChIKey is HYRWJHWGPWUAKV-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H21BrN2O4/c1-26-13-23(17-10-6-5-9-15(17)21)20(25)18-16(22-19(18)24)12-27-11-14-7-3-2-4-8-14/h2-10,16,18H,11-13H2,1H3,(H,22,24)/t16-,18-/m0/s1.
What are the key properties of (3S,4R)-N-(2-bromophenyl)-N-(methoxymethyl)-2-oxo-4-(phenylmethoxymethyl)azetidine-3-carboxamide?
(3S,4R)-N-(2-bromophenyl)-N-(methoxymethyl)-2-oxo-4-(phenylmethoxymethyl)azetidine-3-carboxamide has a molecular weight of 433.30 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(2-bromophenyl)-N-(methoxymethyl)-2-oxo-4-(phenylmethoxymethyl)azetidine-3-carboxamide is sourced from PubChem (CID 129068292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).