(4S)-3-[(Z,2S)-2,5-dimethyl-6-phosphanyloxyhex-4-enoyl]-4-methyl-1,3-oxazolidin-2-one

C12H20NO4P — CID 59077229

IUPAC(4S)-3-[(Z,2S)-2,5-dimethyl-6-phosphanyloxyhex-4-enoyl]-4-methyl-1,3-oxazolidin-2-one
SMILESC/C(=C/C[C@H](C)C(=O)N1C(=O)OC[C@@H]1C)COP
InChIInChI=1S/C12H20NO4P/c1-8(6-17-18)4-5-9(2)11(14)13-10(3)7-16-12(13)15/h4,9-10H,5-7,18H2,1-3H3/b8-4-/t9-,10-/m0/s1
InChIKeyXIYMLXGSDQZRNY-BBYBGLFNSA-N
MW273.27 g/mol
LogP2.13
Rot. Bonds5

About (4S)-3-[(Z,2S)-2,5-dimethyl-6-phosphanyloxyhex-4-enoyl]-4-methyl-1,3-oxazolidin-2-one

(4S)-3-[(Z,2S)-2,5-dimethyl-6-phosphanyloxyhex-4-enoyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 59077229) has the molecular formula C12H20NO4P and a molecular weight of 273.27 g/mol. Its IUPAC name is (4S)-3-[(Z,2S)-2,5-dimethyl-6-phosphanyloxyhex-4-enoyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(Z,2S)-2,5-dimethyl-6-phosphanyloxyhex-4-enoyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID59077229
Molecular FormulaC12H20NO4P
Molecular Weight273.27 g/mol
Exact Mass273.11
IUPAC Name(4S)-3-[(Z,2S)-2,5-dimethyl-6-phosphanyloxyhex-4-enoyl]-4-methyl-1,3-oxazolidin-2-one
SMILESC/C(=C/C[C@H](C)C(=O)N1C(=O)OC[C@@H]1C)COP
InChIInChI=1S/C12H20NO4P/c1-8(6-17-18)4-5-9(2)11(14)13-10(3)7-16-12(13)15/h4,9-10H,5-7,18H2,1-3H3/b8-4-/t9-,10-/m0/s1
InChIKeyXIYMLXGSDQZRNY-BBYBGLFNSA-N
XLogP2.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-3-[(Z,2S)-2,5-dimethyl-6-phosphanyloxyhex-4-enoyl]-4-methyl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4S)-3-[(Z,2S)-2-hydroxy-5-methyl-6-phosphanyloxyhex-4-enoyl]-4-methyl-1,3-oxazolidin-2-one
CID 59077232
3-(2-fluoropropanoyl)-4-methyl-1,3-oxazolidin-2-one
CID 123819109
4-benzyl-3-[(E)-5-methyl-6-phosphanyloxyhex-4-enoyl]-1,3-oxazolidin-2-one
CID 23397650
3-but-2-enoyl-4-methyl-1,3-oxazolidin-2-one
CID 59890147
(3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-4-oxobutanal
CID 14609646
(4S)-4-benzyl-3-[(E,2S)-2,4-dimethyl-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one
CID 11661446
(4R)-4-benzyl-3-[(E,2S)-6-(1,3-dioxolan-2-yl)-2-methylhex-4-enoyl]-1,3-oxazolidin-2-one
CID 11485168
(4S)-4-propan-2-yl-3-[(2S)-2-(trideuteriomethyl)butanoyl]-1,3-oxazolidin-2-one
CID 131667934
(4S)-3-(2-bromopropanoyl)-4-(2-methylpropyl)-1,3-oxazolidin-2-one
CID 139669339
(4S)-3-(2-chloropropanoyl)-4-(2-methylpropyl)-1,3-oxazolidin-2-one
CID 139669354
(4S)-4-ethyl-3-[(2S)-2-methyl-3-(1-methylpiperidin-4-yl)propanoyl]-1,3-oxazolidin-2-one
CID 59045502
(4S)-4-benzyl-3-[(Z,2S)-2-hydroxy-5-methyl-6-(oxan-2-yloxy)hex-4-enoyl]-1,3-oxazolidin-2-one
CID 10621193

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(Z,2S)-2,5-dimethyl-6-phosphanyloxyhex-4-enoyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(Z,2S)-2,5-dimethyl-6-phosphanyloxyhex-4-enoyl]-4-methyl-1,3-oxazolidin-2-one (CID 59077229) is (4S)-3-[(Z,2S)-2,5-dimethyl-6-phosphanyloxyhex-4-enoyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(Z,2S)-2,5-dimethyl-6-phosphanyloxyhex-4-enoyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(Z,2S)-2,5-dimethyl-6-phosphanyloxyhex-4-enoyl]-4-methyl-1,3-oxazolidin-2-one is C/C(=C/C[C@H](C)C(=O)N1C(=O)OC[C@@H]1C)COP.
What is the InChIKey of (4S)-3-[(Z,2S)-2,5-dimethyl-6-phosphanyloxyhex-4-enoyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is XIYMLXGSDQZRNY-BBYBGLFNSA-N. The full InChI is InChI=1S/C12H20NO4P/c1-8(6-17-18)4-5-9(2)11(14)13-10(3)7-16-12(13)15/h4,9-10H,5-7,18H2,1-3H3/b8-4-/t9-,10-/m0/s1.
What are the key properties of (4S)-3-[(Z,2S)-2,5-dimethyl-6-phosphanyloxyhex-4-enoyl]-4-methyl-1,3-oxazolidin-2-one?
(4S)-3-[(Z,2S)-2,5-dimethyl-6-phosphanyloxyhex-4-enoyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 273.27 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(Z,2S)-2,5-dimethyl-6-phosphanyloxyhex-4-enoyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 59077229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).