(3R,4S)-2-benzyl-4-bromo-3-phenyl-1,2-oxazolidin-5-ol

C16H16BrNO2 — CID 135023637

IUPAC(3R,4S)-2-benzyl-4-bromo-3-phenyl-1,2-oxazolidin-5-ol
SMILESOC1ON(Cc2ccccc2)[C@H](c2ccccc2)[C@@H]1Br
InChIInChI=1S/C16H16BrNO2/c17-14-15(13-9-5-2-6-10-13)18(20-16(14)19)11-12-7-3-1-4-8-12/h1-10,14-16,19H,11H2/t14-,15+,16?/m0/s1
InChIKeyPAKKDORHMCHGQC-QMRHZFGWSA-N
MW334.21 g/mol
LogP3.26
Rot. Bonds3

About (3R,4S)-2-benzyl-4-bromo-3-phenyl-1,2-oxazolidin-5-ol

(3R,4S)-2-benzyl-4-bromo-3-phenyl-1,2-oxazolidin-5-ol (PubChem CID 135023637) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is (3R,4S)-2-benzyl-4-bromo-3-phenyl-1,2-oxazolidin-5-ol.

Molecular Properties

Compound Name(3R,4S)-2-benzyl-4-bromo-3-phenyl-1,2-oxazolidin-5-ol
PubChem CID135023637
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name(3R,4S)-2-benzyl-4-bromo-3-phenyl-1,2-oxazolidin-5-ol
SMILESOC1ON(Cc2ccccc2)[C@H](c2ccccc2)[C@@H]1Br
InChIInChI=1S/C16H16BrNO2/c17-14-15(13-9-5-2-6-10-13)18(20-16(14)19)11-12-7-3-1-4-8-12/h1-10,14-16,19H,11H2/t14-,15+,16?/m0/s1
InChIKeyPAKKDORHMCHGQC-QMRHZFGWSA-N
XLogP3.26
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3S,3aS,6aR)-2-benzyl-3-phenyl-3a,4,5,6a-tetrahydro-3H-furo[3,2-d][1,2]oxazole
CID 23649728
(3R,4R,5S)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde
CID 12982841
(4S,5S)-1,3-dibenzyl-4,5-diphenylimidazolidine-2-thione
CID 24767043
(4R)-1,3-dibenzyl-4,5-diphenyl-1,3,2-diazaphospholidin-2-ium 2-oxide
CID 138962724
(3R,3aS,6S,6aR)-1-benzyl-3,6-diphenyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole
CID 15429864
(3S,4S)-4-(benzenesulfonyl)-2-benzyl-3-phenyl-1,2-oxazolidine
CID 40520713
1-[(2S,3S)-1-benzyl-3-phenylaziridin-2-yl]ethanone
CID 23243955
(3aR,6aS)-1,3-dibenzyl-3a,6a-dihydrofuro[3,4-c][1,2,5]oxadiazole-4,6-dione
CID 88671759
1-benzyl-4-phenylpyrrolidin-3-ol
CID 12044053
2-benzyl-4-phenyltriazetidine
CID 121323485
(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946
1-benzyl-3-hydroxy-4-(4-methylphenyl)azetidin-2-one
CID 91824522

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-benzyl-4-bromo-3-phenyl-1,2-oxazolidin-5-ol?
The IUPAC name of (3R,4S)-2-benzyl-4-bromo-3-phenyl-1,2-oxazolidin-5-ol (CID 135023637) is (3R,4S)-2-benzyl-4-bromo-3-phenyl-1,2-oxazolidin-5-ol.
What is the SMILES notation for (3R,4S)-2-benzyl-4-bromo-3-phenyl-1,2-oxazolidin-5-ol?
The canonical SMILES for (3R,4S)-2-benzyl-4-bromo-3-phenyl-1,2-oxazolidin-5-ol is OC1ON(Cc2ccccc2)[C@H](c2ccccc2)[C@@H]1Br.
What is the InChIKey of (3R,4S)-2-benzyl-4-bromo-3-phenyl-1,2-oxazolidin-5-ol?
The InChIKey is PAKKDORHMCHGQC-QMRHZFGWSA-N. The full InChI is InChI=1S/C16H16BrNO2/c17-14-15(13-9-5-2-6-10-13)18(20-16(14)19)11-12-7-3-1-4-8-12/h1-10,14-16,19H,11H2/t14-,15+,16?/m0/s1.
What are the key properties of (3R,4S)-2-benzyl-4-bromo-3-phenyl-1,2-oxazolidin-5-ol?
(3R,4S)-2-benzyl-4-bromo-3-phenyl-1,2-oxazolidin-5-ol has a molecular weight of 334.21 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2-benzyl-4-bromo-3-phenyl-1,2-oxazolidin-5-ol is sourced from PubChem (CID 135023637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).