(4S)-3-(2-bromopropanoyl)-4-(1-methoxyethyl)-1,3-oxazolidin-2-one

C9H14BrNO4 — CID 139669336

IUPAC(4S)-3-(2-bromopropanoyl)-4-(1-methoxyethyl)-1,3-oxazolidin-2-one
SMILESCOC(C)[C@@H]1COC(=O)N1C(=O)C(C)Br
InChIInChI=1S/C9H14BrNO4/c1-5(10)8(12)11-7(6(2)14-3)4-15-9(11)13/h5-7H,4H2,1-3H3/t5?,6?,7-/m0/s1
InChIKeyVLGHWOWOSPYRSW-AHXFUIDQSA-N
MW280.12 g/mol
LogP1.15
Rot. Bonds3

About (4S)-3-(2-bromopropanoyl)-4-(1-methoxyethyl)-1,3-oxazolidin-2-one

(4S)-3-(2-bromopropanoyl)-4-(1-methoxyethyl)-1,3-oxazolidin-2-one (PubChem CID 139669336) has the molecular formula C9H14BrNO4 and a molecular weight of 280.12 g/mol. Its IUPAC name is (4S)-3-(2-bromopropanoyl)-4-(1-methoxyethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-(2-bromopropanoyl)-4-(1-methoxyethyl)-1,3-oxazolidin-2-one
PubChem CID139669336
Molecular FormulaC9H14BrNO4
Molecular Weight280.12 g/mol
Exact Mass279.01
IUPAC Name(4S)-3-(2-bromopropanoyl)-4-(1-methoxyethyl)-1,3-oxazolidin-2-one
SMILESCOC(C)[C@@H]1COC(=O)N1C(=O)C(C)Br
InChIInChI=1S/C9H14BrNO4/c1-5(10)8(12)11-7(6(2)14-3)4-15-9(11)13/h5-7H,4H2,1-3H3/t5?,6?,7-/m0/s1
InChIKeyVLGHWOWOSPYRSW-AHXFUIDQSA-N
XLogP1.15
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-(2-bromopropanoyl)-4-(1-methoxyethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-(2-bromopropanoyl)-4-(1-methoxyethyl)-1,3-oxazolidin-2-one (CID 139669336) is (4S)-3-(2-bromopropanoyl)-4-(1-methoxyethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-(2-bromopropanoyl)-4-(1-methoxyethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-(2-bromopropanoyl)-4-(1-methoxyethyl)-1,3-oxazolidin-2-one is COC(C)[C@@H]1COC(=O)N1C(=O)C(C)Br.
What is the InChIKey of (4S)-3-(2-bromopropanoyl)-4-(1-methoxyethyl)-1,3-oxazolidin-2-one?
The InChIKey is VLGHWOWOSPYRSW-AHXFUIDQSA-N. The full InChI is InChI=1S/C9H14BrNO4/c1-5(10)8(12)11-7(6(2)14-3)4-15-9(11)13/h5-7H,4H2,1-3H3/t5?,6?,7-/m0/s1.
What are the key properties of (4S)-3-(2-bromopropanoyl)-4-(1-methoxyethyl)-1,3-oxazolidin-2-one?
(4S)-3-(2-bromopropanoyl)-4-(1-methoxyethyl)-1,3-oxazolidin-2-one has a molecular weight of 280.12 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(2-bromopropanoyl)-4-(1-methoxyethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 139669336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).