(4S)-3-(2,3-dideuterio-3,3-dimethoxy-2-methylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one

C12H21NO5 — CID 134899739

IUPAC(4S)-3-(2,3-dideuterio-3,3-dimethoxy-2-methylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
SMILES[2H]C(OC)(OC)C([2H])(C)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C12H21NO5/c1-7(2)9-6-18-12(15)13(9)10(14)8(3)11(16-4)17-5/h7-9,11H,6H2,1-5H3/t8?,9-/m1/s1/i8D,11D
InChIKeyCOLOSNLZDLAWEF-USBBYWOLSA-N
MW261.31 g/mol
LogP1.24
Rot. Bonds5

About (4S)-3-(2,3-dideuterio-3,3-dimethoxy-2-methylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-(2,3-dideuterio-3,3-dimethoxy-2-methylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 134899739) has the molecular formula C12H21NO5 and a molecular weight of 261.31 g/mol. Its IUPAC name is (4S)-3-(2,3-dideuterio-3,3-dimethoxy-2-methylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-(2,3-dideuterio-3,3-dimethoxy-2-methylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID134899739
Molecular FormulaC12H21NO5
Molecular Weight261.31 g/mol
Exact Mass261.15
IUPAC Name(4S)-3-(2,3-dideuterio-3,3-dimethoxy-2-methylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
SMILES[2H]C(OC)(OC)C([2H])(C)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C12H21NO5/c1-7(2)9-6-18-12(15)13(9)10(14)8(3)11(16-4)17-5/h7-9,11H,6H2,1-5H3/t8?,9-/m1/s1/i8D,11D
InChIKeyCOLOSNLZDLAWEF-USBBYWOLSA-N
XLogP1.24
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-(2,3-dideuterio-3,3-dimethoxy-2-methylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-(2,3-dideuterio-3,3-dimethoxy-2-methylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one (CID 134899739) is (4S)-3-(2,3-dideuterio-3,3-dimethoxy-2-methylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-(2,3-dideuterio-3,3-dimethoxy-2-methylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-(2,3-dideuterio-3,3-dimethoxy-2-methylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one is [2H]C(OC)(OC)C([2H])(C)C(=O)N1C(=O)OC[C@@H]1C(C)C.
What is the InChIKey of (4S)-3-(2,3-dideuterio-3,3-dimethoxy-2-methylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is COLOSNLZDLAWEF-USBBYWOLSA-N. The full InChI is InChI=1S/C12H21NO5/c1-7(2)9-6-18-12(15)13(9)10(14)8(3)11(16-4)17-5/h7-9,11H,6H2,1-5H3/t8?,9-/m1/s1/i8D,11D.
What are the key properties of (4S)-3-(2,3-dideuterio-3,3-dimethoxy-2-methylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-(2,3-dideuterio-3,3-dimethoxy-2-methylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 261.31 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(2,3-dideuterio-3,3-dimethoxy-2-methylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 134899739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).