(3R,4R)-N-benzyl-4-[(2S)-1-(4-bromophenyl)-1-oxobutan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxamide

C24H26BrNO4 — CID 51666041

IUPAC(3R,4R)-N-benzyl-4-[(2S)-1-(4-bromophenyl)-1-oxobutan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxamide
SMILESCC[C@H](C(=O)c1ccc(Br)cc1)[C@@H]1[C@H](C(=O)NCc2ccccc2)C(=O)OC1(C)C
InChIInChI=1S/C24H26BrNO4/c1-4-18(21(27)16-10-12-17(25)13-11-16)20-19(23(29)30-24(20,2)3)22(28)26-14-15-8-6-5-7-9-15/h5-13,18-20H,4,14H2,1-3H3,(H,26,28)/t18-,19+,20+/m0/s1
InChIKeyDGWKURPWJHZDER-XUVXKRRUSA-N
MW472.38 g/mol
LogP4.54
Rot. Bonds7

About (3R,4R)-N-benzyl-4-[(2S)-1-(4-bromophenyl)-1-oxobutan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxamide

(3R,4R)-N-benzyl-4-[(2S)-1-(4-bromophenyl)-1-oxobutan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxamide (PubChem CID 51666041) has the molecular formula C24H26BrNO4 and a molecular weight of 472.38 g/mol. Its IUPAC name is (3R,4R)-N-benzyl-4-[(2S)-1-(4-bromophenyl)-1-oxobutan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-benzyl-4-[(2S)-1-(4-bromophenyl)-1-oxobutan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxamide
PubChem CID51666041
Molecular FormulaC24H26BrNO4
Molecular Weight472.38 g/mol
Exact Mass471.10
IUPAC Name(3R,4R)-N-benzyl-4-[(2S)-1-(4-bromophenyl)-1-oxobutan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxamide
SMILESCC[C@H](C(=O)c1ccc(Br)cc1)[C@@H]1[C@H](C(=O)NCc2ccccc2)C(=O)OC1(C)C
InChIInChI=1S/C24H26BrNO4/c1-4-18(21(27)16-10-12-17(25)13-11-16)20-19(23(29)30-24(20,2)3)22(28)26-14-15-8-6-5-7-9-15/h5-13,18-20H,4,14H2,1-3H3,(H,26,28)/t18-,19+,20+/m0/s1
InChIKeyDGWKURPWJHZDER-XUVXKRRUSA-N
XLogP4.54
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-4-[(2S)-1-(4-bromophenyl)-1-oxobutan-2-yl]-N-cyclohexyl-5,5-dimethyl-2-oxooxolane-3-carboxamide
CID 51708595
N-benzyl-3-(4-bromophenyl)-3-oxo-2-(2-oxo-1-pyridinyl)propanamide
CID 4009871
ethyl 4-[2-(4-chlorophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
CID 5301470
2-N-benzyl-1-N-(4-bromophenyl)cyclopropane-1,2-dicarboxamide
CID 109135067
(2R)-N-[(4-bromophenyl)methyl]-2-methyl-3-oxo-4-propan-2-ylpyrido[3,2-b][1,4]oxazine-2-carboxamide
CID 95102654
methyl (3R,4S)-6-bromo-4-[(2S)-1-(4-methylphenyl)-1-oxobutan-2-yl]-2-oxo-3,4-dihydrochromene-3-carboxylate
CID 6553820
N-[(4-bromophenyl)methyl]-4-ethylbenzamide
CID 61400403
1-benzyl-3-butan-2-ylurea
CID 10512480
N-benzyl-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2872612
(2R,3S)-2-[(2S)-butan-2-yl]-N-[(4-tert-butylphenyl)methyl]-4-oxooxetane-3-carboxamide
CID 87478332
N-benzyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzamide
CID 28640025
N-benzyl-3,3-dimethyl-1-(2-phenylacetyl)-2H-indole-2-carboxamide
CID 132819605

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-benzyl-4-[(2S)-1-(4-bromophenyl)-1-oxobutan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxamide?
The IUPAC name of (3R,4R)-N-benzyl-4-[(2S)-1-(4-bromophenyl)-1-oxobutan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxamide (CID 51666041) is (3R,4R)-N-benzyl-4-[(2S)-1-(4-bromophenyl)-1-oxobutan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxamide.
What is the SMILES notation for (3R,4R)-N-benzyl-4-[(2S)-1-(4-bromophenyl)-1-oxobutan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxamide?
The canonical SMILES for (3R,4R)-N-benzyl-4-[(2S)-1-(4-bromophenyl)-1-oxobutan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxamide is CC[C@H](C(=O)c1ccc(Br)cc1)[C@@H]1[C@H](C(=O)NCc2ccccc2)C(=O)OC1(C)C.
What is the InChIKey of (3R,4R)-N-benzyl-4-[(2S)-1-(4-bromophenyl)-1-oxobutan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxamide?
The InChIKey is DGWKURPWJHZDER-XUVXKRRUSA-N. The full InChI is InChI=1S/C24H26BrNO4/c1-4-18(21(27)16-10-12-17(25)13-11-16)20-19(23(29)30-24(20,2)3)22(28)26-14-15-8-6-5-7-9-15/h5-13,18-20H,4,14H2,1-3H3,(H,26,28)/t18-,19+,20+/m0/s1.
What are the key properties of (3R,4R)-N-benzyl-4-[(2S)-1-(4-bromophenyl)-1-oxobutan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxamide?
(3R,4R)-N-benzyl-4-[(2S)-1-(4-bromophenyl)-1-oxobutan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxamide has a molecular weight of 472.38 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-benzyl-4-[(2S)-1-(4-bromophenyl)-1-oxobutan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxamide is sourced from PubChem (CID 51666041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).