(4S)-5,5-dimethyl-3-[methyl(phenyl)phosphoryl]-4-propan-2-yl-1,3-oxazolidin-2-one

C30H44N2O6P2 — CID 139037559

IUPAC(4S)-5,5-dimethyl-3-[methyl(phenyl)phosphoryl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@@H]1N([P@](C)(=O)c2ccccc2)C(=O)OC1(C)C.CC(C)[C@@H]1N([P@](C)(=O)c2ccccc2)C(=O)OC1(C)C
InChIInChI=1S/2C15H22NO3P/c2*1-11(2)13-15(3,4)19-14(17)16(13)20(5,18)12-9-7-6-8-10-12/h2*6-11,13H,1-5H3/t2*13-,20+/m00/s1
InChIKeyDWDACLAHTOITIK-SEZRZQLLSA-N
MW590.64 g/mol
LogP6.95
Rot. Bonds6

About (4S)-5,5-dimethyl-3-[methyl(phenyl)phosphoryl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-5,5-dimethyl-3-[methyl(phenyl)phosphoryl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 139037559) has the molecular formula C30H44N2O6P2 and a molecular weight of 590.64 g/mol. Its IUPAC name is (4S)-5,5-dimethyl-3-[methyl(phenyl)phosphoryl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-5,5-dimethyl-3-[methyl(phenyl)phosphoryl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID139037559
Molecular FormulaC30H44N2O6P2
Molecular Weight590.64 g/mol
Exact Mass590.27
IUPAC Name(4S)-5,5-dimethyl-3-[methyl(phenyl)phosphoryl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@@H]1N([P@](C)(=O)c2ccccc2)C(=O)OC1(C)C.CC(C)[C@@H]1N([P@](C)(=O)c2ccccc2)C(=O)OC1(C)C
InChIInChI=1S/2C15H22NO3P/c2*1-11(2)13-15(3,4)19-14(17)16(13)20(5,18)12-9-7-6-8-10-12/h2*6-11,13H,1-5H3/t2*13-,20+/m00/s1
InChIKeyDWDACLAHTOITIK-SEZRZQLLSA-N
XLogP6.95
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.64
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S)-3-diphenylphosphoryl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10687777
(4S)-5,5-dimethyl-3-[methyl(phenyl)phosphoryl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 56934436

Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-dimethyl-3-[methyl(phenyl)phosphoryl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-5,5-dimethyl-3-[methyl(phenyl)phosphoryl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 139037559) is (4S)-5,5-dimethyl-3-[methyl(phenyl)phosphoryl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-5,5-dimethyl-3-[methyl(phenyl)phosphoryl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-5,5-dimethyl-3-[methyl(phenyl)phosphoryl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@@H]1N([P@](C)(=O)c2ccccc2)C(=O)OC1(C)C.CC(C)[C@@H]1N([P@](C)(=O)c2ccccc2)C(=O)OC1(C)C.
What is the InChIKey of (4S)-5,5-dimethyl-3-[methyl(phenyl)phosphoryl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is DWDACLAHTOITIK-SEZRZQLLSA-N. The full InChI is InChI=1S/2C15H22NO3P/c2*1-11(2)13-15(3,4)19-14(17)16(13)20(5,18)12-9-7-6-8-10-12/h2*6-11,13H,1-5H3/t2*13-,20+/m00/s1.
What are the key properties of (4S)-5,5-dimethyl-3-[methyl(phenyl)phosphoryl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-5,5-dimethyl-3-[methyl(phenyl)phosphoryl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 590.64 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-dimethyl-3-[methyl(phenyl)phosphoryl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 139037559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).