(4S)-4-benzyl-3-[(2S)-2-bromopent-4-enoyl]-1,3-oxazolidin-2-one

C15H16BrNO3 — CID 14604020

IUPAC(4S)-4-benzyl-3-[(2S)-2-bromopent-4-enoyl]-1,3-oxazolidin-2-one
SMILESC=CC[C@H](Br)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C15H16BrNO3/c1-2-6-13(16)14(18)17-12(10-20-15(17)19)9-11-7-4-3-5-8-11/h2-5,7-8,12-13H,1,6,9-10H2/t12-,13-/m0/s1
InChIKeyGAZZJYYMTAEARE-STQMWFEESA-N
MW338.20 g/mol
LogP2.92
Rot. Bonds5

About (4S)-4-benzyl-3-[(2S)-2-bromopent-4-enoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S)-2-bromopent-4-enoyl]-1,3-oxazolidin-2-one (PubChem CID 14604020) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S)-2-bromopent-4-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S)-2-bromopent-4-enoyl]-1,3-oxazolidin-2-one
PubChem CID14604020
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Name(4S)-4-benzyl-3-[(2S)-2-bromopent-4-enoyl]-1,3-oxazolidin-2-one
SMILESC=CC[C@H](Br)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C15H16BrNO3/c1-2-6-13(16)14(18)17-12(10-20-15(17)19)9-11-7-4-3-5-8-11/h2-5,7-8,12-13H,1,6,9-10H2/t12-,13-/m0/s1
InChIKeyGAZZJYYMTAEARE-STQMWFEESA-N
XLogP2.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-benzyl-3-[(2S,3S)-3-hydroxy-5-phenyl-2-prop-2-enylpent-4-enoyl]-1,3-oxazolidin-2-one
CID 67113562
(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-prop-2-enyloctanoyl]-1,3-oxazolidin-2-one
CID 11175810
(4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 14604024
tert-butyl (4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylhept-6-enoate
CID 66586464
(4R)-4-benzyl-3-[(2S)-2-benzyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 10545886
(3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-4-oxobutanal
CID 14609646
tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate
CID 10981603
(4S)-4-benzyl-3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 57409325
4-benzyl-3-(3-bromo-2-methylpropanoyl)-1,3-oxazolidin-2-one
CID 76787138
4-benzyl-3-[(2S)-2-ethyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 175760920
(4S)-4-benzyl-3-(2-ethyl-3-methylbutanoyl)-1,3-oxazolidin-2-one
CID 155316900
(4S)-4-benzyl-3-[(E)-2-methylpent-3-enoyl]-1,3-oxazolidin-2-one
CID 126628879

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S)-2-bromopent-4-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S)-2-bromopent-4-enoyl]-1,3-oxazolidin-2-one (CID 14604020) is (4S)-4-benzyl-3-[(2S)-2-bromopent-4-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S)-2-bromopent-4-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S)-2-bromopent-4-enoyl]-1,3-oxazolidin-2-one is C=CC[C@H](Br)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(2S)-2-bromopent-4-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is GAZZJYYMTAEARE-STQMWFEESA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-2-6-13(16)14(18)17-12(10-20-15(17)19)9-11-7-4-3-5-8-11/h2-5,7-8,12-13H,1,6,9-10H2/t12-,13-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S)-2-bromopent-4-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S)-2-bromopent-4-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 338.20 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2S)-2-bromopent-4-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 14604020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).