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

C23H30BrNO4 — CID 51708595

IUPAC(3R,4R)-4-[(2S)-1-(4-bromophenyl)-1-oxobutan-2-yl]-N-cyclohexyl-5,5-dimethyl-2-oxooxolane-3-carboxamide
SMILESCC[C@H](C(=O)c1ccc(Br)cc1)[C@@H]1[C@H](C(=O)NC2CCCCC2)C(=O)OC1(C)C
InChIInChI=1S/C23H30BrNO4/c1-4-17(20(26)14-10-12-15(24)13-11-14)19-18(22(28)29-23(19,2)3)21(27)25-16-8-6-5-7-9-16/h10-13,16-19H,4-9H2,1-3H3,(H,25,27)/t17-,18+,19+/m0/s1
InChIKeySEWAQZYWHPLUEA-IPMKNSEASA-N
MW464.40 g/mol
LogP4.67
Rot. Bonds6

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

(3R,4R)-4-[(2S)-1-(4-bromophenyl)-1-oxobutan-2-yl]-N-cyclohexyl-5,5-dimethyl-2-oxooxolane-3-carboxamide (PubChem CID 51708595) has the molecular formula C23H30BrNO4 and a molecular weight of 464.40 g/mol. Its IUPAC name is (3R,4R)-4-[(2S)-1-(4-bromophenyl)-1-oxobutan-2-yl]-N-cyclohexyl-5,5-dimethyl-2-oxooxolane-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-4-[(2S)-1-(4-bromophenyl)-1-oxobutan-2-yl]-N-cyclohexyl-5,5-dimethyl-2-oxooxolane-3-carboxamide
PubChem CID51708595
Molecular FormulaC23H30BrNO4
Molecular Weight464.40 g/mol
Exact Mass463.14
IUPAC Name(3R,4R)-4-[(2S)-1-(4-bromophenyl)-1-oxobutan-2-yl]-N-cyclohexyl-5,5-dimethyl-2-oxooxolane-3-carboxamide
SMILESCC[C@H](C(=O)c1ccc(Br)cc1)[C@@H]1[C@H](C(=O)NC2CCCCC2)C(=O)OC1(C)C
InChIInChI=1S/C23H30BrNO4/c1-4-17(20(26)14-10-12-15(24)13-11-14)19-18(22(28)29-23(19,2)3)21(27)25-16-8-6-5-7-9-16/h10-13,16-19H,4-9H2,1-3H3,(H,25,27)/t17-,18+,19+/m0/s1
InChIKeySEWAQZYWHPLUEA-IPMKNSEASA-N
XLogP4.67
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 54.67
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)-N-benzyl-4-[(2S)-1-(4-bromophenyl)-1-oxobutan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxamide
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4-bromo-N-cycloheptylbenzamide
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4-bromo-N-cyclooctylbenzamide
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CID 13175265
(2R)-2-(4-bromoanilino)-N-cyclopentylpropanamide
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(5S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049444
(1R,1aS,7bR)-1-(4-bromobenzoyl)-N-cyclohexyl-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 98068927
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CID 24635141
4-bromo-N-cyclohexyl-N-(cyclohexylcarbamoyl)benzamide
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2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-N-cyclohexylacetamide
CID 81359177
[(1R)-1-(4-bromophenyl)propyl]-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]azanium
CID 8643319
1-(4-bromophenyl)-3-cycloheptylurea
CID 47132836

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(2S)-1-(4-bromophenyl)-1-oxobutan-2-yl]-N-cyclohexyl-5,5-dimethyl-2-oxooxolane-3-carboxamide?
The IUPAC name of (3R,4R)-4-[(2S)-1-(4-bromophenyl)-1-oxobutan-2-yl]-N-cyclohexyl-5,5-dimethyl-2-oxooxolane-3-carboxamide (CID 51708595) is (3R,4R)-4-[(2S)-1-(4-bromophenyl)-1-oxobutan-2-yl]-N-cyclohexyl-5,5-dimethyl-2-oxooxolane-3-carboxamide.
What is the SMILES notation for (3R,4R)-4-[(2S)-1-(4-bromophenyl)-1-oxobutan-2-yl]-N-cyclohexyl-5,5-dimethyl-2-oxooxolane-3-carboxamide?
The canonical SMILES for (3R,4R)-4-[(2S)-1-(4-bromophenyl)-1-oxobutan-2-yl]-N-cyclohexyl-5,5-dimethyl-2-oxooxolane-3-carboxamide is CC[C@H](C(=O)c1ccc(Br)cc1)[C@@H]1[C@H](C(=O)NC2CCCCC2)C(=O)OC1(C)C.
What is the InChIKey of (3R,4R)-4-[(2S)-1-(4-bromophenyl)-1-oxobutan-2-yl]-N-cyclohexyl-5,5-dimethyl-2-oxooxolane-3-carboxamide?
The InChIKey is SEWAQZYWHPLUEA-IPMKNSEASA-N. The full InChI is InChI=1S/C23H30BrNO4/c1-4-17(20(26)14-10-12-15(24)13-11-14)19-18(22(28)29-23(19,2)3)21(27)25-16-8-6-5-7-9-16/h10-13,16-19H,4-9H2,1-3H3,(H,25,27)/t17-,18+,19+/m0/s1.
What are the key properties of (3R,4R)-4-[(2S)-1-(4-bromophenyl)-1-oxobutan-2-yl]-N-cyclohexyl-5,5-dimethyl-2-oxooxolane-3-carboxamide?
(3R,4R)-4-[(2S)-1-(4-bromophenyl)-1-oxobutan-2-yl]-N-cyclohexyl-5,5-dimethyl-2-oxooxolane-3-carboxamide has a molecular weight of 464.40 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[(2S)-1-(4-bromophenyl)-1-oxobutan-2-yl]-N-cyclohexyl-5,5-dimethyl-2-oxooxolane-3-carboxamide is sourced from PubChem (CID 51708595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).