(4R)-4-benzyl-3-[(1R,2R)-2-(4-bromophenyl)-4-oxocyclohexanecarbonyl]-1,3-oxazolidin-2-one

C23H22BrNO4 — CID 72546733

IUPAC(4R)-4-benzyl-3-[(1R,2R)-2-(4-bromophenyl)-4-oxocyclohexanecarbonyl]-1,3-oxazolidin-2-one
SMILESO=C1CC[C@@H](C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)[C@H](c2ccc(Br)cc2)C1
InChIInChI=1S/C23H22BrNO4/c24-17-8-6-16(7-9-17)21-13-19(26)10-11-20(21)22(27)25-18(14-29-23(25)28)12-15-4-2-1-3-5-15/h1-9,18,20-21H,10-14H2/t18-,20-,21+/m1/s1
InChIKeyFICVKKZFWWZMAA-NRSPTQNISA-N
MW456.34 g/mol
LogP4.49
Rot. Bonds4

About (4R)-4-benzyl-3-[(1R,2R)-2-(4-bromophenyl)-4-oxocyclohexanecarbonyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(1R,2R)-2-(4-bromophenyl)-4-oxocyclohexanecarbonyl]-1,3-oxazolidin-2-one (PubChem CID 72546733) has the molecular formula C23H22BrNO4 and a molecular weight of 456.34 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(1R,2R)-2-(4-bromophenyl)-4-oxocyclohexanecarbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(1R,2R)-2-(4-bromophenyl)-4-oxocyclohexanecarbonyl]-1,3-oxazolidin-2-one
PubChem CID72546733
Molecular FormulaC23H22BrNO4
Molecular Weight456.34 g/mol
Exact Mass455.07
IUPAC Name(4R)-4-benzyl-3-[(1R,2R)-2-(4-bromophenyl)-4-oxocyclohexanecarbonyl]-1,3-oxazolidin-2-one
SMILESO=C1CC[C@@H](C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)[C@H](c2ccc(Br)cc2)C1
InChIInChI=1S/C23H22BrNO4/c24-17-8-6-16(7-9-17)21-13-19(26)10-11-20(21)22(27)25-18(14-29-23(25)28)12-15-4-2-1-3-5-15/h1-9,18,20-21H,10-14H2/t18-,20-,21+/m1/s1
InChIKeyFICVKKZFWWZMAA-NRSPTQNISA-N
XLogP4.49
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-benzyl-3-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(1S,2S)-2-phenylcyclopropanecarbonyl]-1,3-oxazolidin-2-one
CID 159175739
(4S)-4-benzyl-3-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,3-oxazolidin-2-one
CID 118160677
(4S)-4-benzyl-3-[(1S,2S)-2-phenylcyclopropanecarbonyl]-1,3-oxazolidin-2-one;(4S)-4-methyl-3-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,3-oxazolidin-2-one
CID 160537927
(4S)-4-benzyl-3-[(3S,4S)-1-benzyl-4-phenylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 70203057
(4S)-4-benzyl-3-[(3R,4R)-1-benzyl-4-phenylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 70273712
(4R)-4-benzyl-3-[3-(4-bromophenyl)propanoyl]-1,3-oxazolidin-2-one
CID 57045887
(4R)-4-benzyl-3-[(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one;hydrochloride
CID 67231779
2-(4-bromophenyl)-4-oxocyclohexane-1-carboxylic acid
CID 77284529
(4S)-4-benzyl-3-[(1S)-3-methylidenecyclopentanecarbonyl]-1,3-oxazolidin-2-one
CID 142165952
(4R)-4-benzyl-3-[(3S,4R)-3-methyloxane-4-carbonyl]-1,3-oxazolidin-2-one
CID 68847598
tert-butyl 3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylpyrrolidine-1-carboxylate
CID 142165677
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(1R,2R)-2-(4-bromophenyl)-4-oxocyclohexanecarbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[(1R,2R)-2-(4-bromophenyl)-4-oxocyclohexanecarbonyl]-1,3-oxazolidin-2-one (CID 72546733) is (4R)-4-benzyl-3-[(1R,2R)-2-(4-bromophenyl)-4-oxocyclohexanecarbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[(1R,2R)-2-(4-bromophenyl)-4-oxocyclohexanecarbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[(1R,2R)-2-(4-bromophenyl)-4-oxocyclohexanecarbonyl]-1,3-oxazolidin-2-one is O=C1CC[C@@H](C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)[C@H](c2ccc(Br)cc2)C1.
What is the InChIKey of (4R)-4-benzyl-3-[(1R,2R)-2-(4-bromophenyl)-4-oxocyclohexanecarbonyl]-1,3-oxazolidin-2-one?
The InChIKey is FICVKKZFWWZMAA-NRSPTQNISA-N. The full InChI is InChI=1S/C23H22BrNO4/c24-17-8-6-16(7-9-17)21-13-19(26)10-11-20(21)22(27)25-18(14-29-23(25)28)12-15-4-2-1-3-5-15/h1-9,18,20-21H,10-14H2/t18-,20-,21+/m1/s1.
What are the key properties of (4R)-4-benzyl-3-[(1R,2R)-2-(4-bromophenyl)-4-oxocyclohexanecarbonyl]-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[(1R,2R)-2-(4-bromophenyl)-4-oxocyclohexanecarbonyl]-1,3-oxazolidin-2-one has a molecular weight of 456.34 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[(1R,2R)-2-(4-bromophenyl)-4-oxocyclohexanecarbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 72546733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).