(4S)-4-benzyl-3-[2-[(1R,2S)-2-(4-nitrophenyl)-3-oxocyclohexyl]acetyl]-1,3-oxazolidin-2-one

C24H24N2O6 — CID 138969300

IUPAC(4S)-4-benzyl-3-[2-[(1R,2S)-2-(4-nitrophenyl)-3-oxocyclohexyl]acetyl]-1,3-oxazolidin-2-one
SMILESO=C1CCC[C@H](CC(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H24N2O6/c27-21-8-4-7-18(23(21)17-9-11-19(12-10-17)26(30)31)14-22(28)25-20(15-32-24(25)29)13-16-5-2-1-3-6-16/h1-3,5-6,9-12,18,20,23H,4,7-8,13-15H2/t18-,20+,23-/m1/s1
InChIKeyOPRVVZUANKHNKR-QMHWCDLVSA-N
MW436.46 g/mol
LogP4.03
Rot. Bonds6

About (4S)-4-benzyl-3-[2-[(1R,2S)-2-(4-nitrophenyl)-3-oxocyclohexyl]acetyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[2-[(1R,2S)-2-(4-nitrophenyl)-3-oxocyclohexyl]acetyl]-1,3-oxazolidin-2-one (PubChem CID 138969300) has the molecular formula C24H24N2O6 and a molecular weight of 436.46 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[2-[(1R,2S)-2-(4-nitrophenyl)-3-oxocyclohexyl]acetyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[2-[(1R,2S)-2-(4-nitrophenyl)-3-oxocyclohexyl]acetyl]-1,3-oxazolidin-2-one
PubChem CID138969300
Molecular FormulaC24H24N2O6
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Name(4S)-4-benzyl-3-[2-[(1R,2S)-2-(4-nitrophenyl)-3-oxocyclohexyl]acetyl]-1,3-oxazolidin-2-one
SMILESO=C1CCC[C@H](CC(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H24N2O6/c27-21-8-4-7-18(23(21)17-9-11-19(12-10-17)26(30)31)14-22(28)25-20(15-32-24(25)29)13-16-5-2-1-3-6-16/h1-3,5-6,9-12,18,20,23H,4,7-8,13-15H2/t18-,20+,23-/m1/s1
InChIKeyOPRVVZUANKHNKR-QMHWCDLVSA-N
XLogP4.03
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-3-[(2S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-(4-fluoro-3-nitrophenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 176188324
(4R)-3-[(1R,4R,5R)-5-(4-nitrobenzoyl)-2-bicyclo[2.2.2]oct-2-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 139041267
3-[(2S,3S)-2-(dimethylamino)-3-(4-nitrophenyl)pent-4-enoyl]-1,3-oxazolidin-2-one
CID 146166986
(4S)-4-benzyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 10338062
(4S)-4-benzyl-5,5-dimethyl-3-[(5S)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
CID 11441631
3-Benzyl-5-[(4-nitrophenyl)methyl]-1,3-oxazolidine-2,4-dione;isocyanatomethylbenzene
CID 17943124
3-Benzyl-5-(4-nitrobenzyl)oxazolidin-2,4-dione
CID 17943125
(+/-)-(4R 5R*)-5-ethoxycarbonyl-1-methyl-4-(4-nitrophenyl)pyrrolidin-2-one
CID 59066496
(4R)-4-benzyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 59735438
Ethyl 1-methyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate
CID 69893419
CID 89218875
CID 89218875
(4S)-4-benzyl-3-[3-(4-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 90792721

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[2-[(1R,2S)-2-(4-nitrophenyl)-3-oxocyclohexyl]acetyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[2-[(1R,2S)-2-(4-nitrophenyl)-3-oxocyclohexyl]acetyl]-1,3-oxazolidin-2-one (CID 138969300) is (4S)-4-benzyl-3-[2-[(1R,2S)-2-(4-nitrophenyl)-3-oxocyclohexyl]acetyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[2-[(1R,2S)-2-(4-nitrophenyl)-3-oxocyclohexyl]acetyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[2-[(1R,2S)-2-(4-nitrophenyl)-3-oxocyclohexyl]acetyl]-1,3-oxazolidin-2-one is O=C1CCC[C@H](CC(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4S)-4-benzyl-3-[2-[(1R,2S)-2-(4-nitrophenyl)-3-oxocyclohexyl]acetyl]-1,3-oxazolidin-2-one?
The InChIKey is OPRVVZUANKHNKR-QMHWCDLVSA-N. The full InChI is InChI=1S/C24H24N2O6/c27-21-8-4-7-18(23(21)17-9-11-19(12-10-17)26(30)31)14-22(28)25-20(15-32-24(25)29)13-16-5-2-1-3-6-16/h1-3,5-6,9-12,18,20,23H,4,7-8,13-15H2/t18-,20+,23-/m1/s1.
What are the key properties of (4S)-4-benzyl-3-[2-[(1R,2S)-2-(4-nitrophenyl)-3-oxocyclohexyl]acetyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[2-[(1R,2S)-2-(4-nitrophenyl)-3-oxocyclohexyl]acetyl]-1,3-oxazolidin-2-one has a molecular weight of 436.46 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[2-[(1R,2S)-2-(4-nitrophenyl)-3-oxocyclohexyl]acetyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 138969300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).