(4S)-3-[bromo(2-hydroxypropan-2-yloxy)methyl]-4-(1-phenylethenyl)-1,3-oxazolidin-2-one

C15H18BrNO4 — CID 129098107

IUPAC(4S)-3-[bromo(2-hydroxypropan-2-yloxy)methyl]-4-(1-phenylethenyl)-1,3-oxazolidin-2-one
SMILESC=C(c1ccccc1)[C@H]1COC(=O)N1C(Br)OC(C)(C)O
InChIInChI=1S/C15H18BrNO4/c1-10(11-7-5-4-6-8-11)12-9-20-14(18)17(12)13(16)21-15(2,3)19/h4-8,12-13,19H,1,9H2,2-3H3/t12-,13?/m1/s1
InChIKeyJOZIPSPDQCYLDJ-PZORYLMUSA-N
MW356.22 g/mol
LogP2.94
Rot. Bonds5

About (4S)-3-[bromo(2-hydroxypropan-2-yloxy)methyl]-4-(1-phenylethenyl)-1,3-oxazolidin-2-one

(4S)-3-[bromo(2-hydroxypropan-2-yloxy)methyl]-4-(1-phenylethenyl)-1,3-oxazolidin-2-one (PubChem CID 129098107) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is (4S)-3-[bromo(2-hydroxypropan-2-yloxy)methyl]-4-(1-phenylethenyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[bromo(2-hydroxypropan-2-yloxy)methyl]-4-(1-phenylethenyl)-1,3-oxazolidin-2-one
PubChem CID129098107
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name(4S)-3-[bromo(2-hydroxypropan-2-yloxy)methyl]-4-(1-phenylethenyl)-1,3-oxazolidin-2-one
SMILESC=C(c1ccccc1)[C@H]1COC(=O)N1C(Br)OC(C)(C)O
InChIInChI=1S/C15H18BrNO4/c1-10(11-7-5-4-6-8-11)12-9-20-14(18)17(12)13(16)21-15(2,3)19/h4-8,12-13,19H,1,9H2,2-3H3/t12-,13?/m1/s1
InChIKeyJOZIPSPDQCYLDJ-PZORYLMUSA-N
XLogP2.94
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[bromo(2-hydroxypropan-2-yloxy)methyl]-4-(1-phenylethenyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[bromo(2-hydroxypropan-2-yloxy)methyl]-4-(1-phenylethenyl)-1,3-oxazolidin-2-one (CID 129098107) is (4S)-3-[bromo(2-hydroxypropan-2-yloxy)methyl]-4-(1-phenylethenyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[bromo(2-hydroxypropan-2-yloxy)methyl]-4-(1-phenylethenyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[bromo(2-hydroxypropan-2-yloxy)methyl]-4-(1-phenylethenyl)-1,3-oxazolidin-2-one is C=C(c1ccccc1)[C@H]1COC(=O)N1C(Br)OC(C)(C)O.
What is the InChIKey of (4S)-3-[bromo(2-hydroxypropan-2-yloxy)methyl]-4-(1-phenylethenyl)-1,3-oxazolidin-2-one?
The InChIKey is JOZIPSPDQCYLDJ-PZORYLMUSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-10(11-7-5-4-6-8-11)12-9-20-14(18)17(12)13(16)21-15(2,3)19/h4-8,12-13,19H,1,9H2,2-3H3/t12-,13?/m1/s1.
What are the key properties of (4S)-3-[bromo(2-hydroxypropan-2-yloxy)methyl]-4-(1-phenylethenyl)-1,3-oxazolidin-2-one?
(4S)-3-[bromo(2-hydroxypropan-2-yloxy)methyl]-4-(1-phenylethenyl)-1,3-oxazolidin-2-one has a molecular weight of 356.22 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[bromo(2-hydroxypropan-2-yloxy)methyl]-4-(1-phenylethenyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 129098107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).