(4S)-4-propan-2-yl-3-[(2S)-2-(trideuteriomethyl)butanoyl]-1,3-oxazolidin-2-one

C11H19NO3 — CID 131667934

IUPAC(4S)-4-propan-2-yl-3-[(2S)-2-(trideuteriomethyl)butanoyl]-1,3-oxazolidin-2-one
SMILES[2H]C([2H])([2H])[C@@H](CC)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C11H19NO3/c1-5-8(4)10(13)12-9(7(2)3)6-15-11(12)14/h7-9H,5-6H2,1-4H3/t8-,9+/m0/s1/i4D3
InChIKeyPTLVGXKLHKHRDN-KBWAKMBYSA-N
MW216.30 g/mol
LogP2.04
Rot. Bonds4

About (4S)-4-propan-2-yl-3-[(2S)-2-(trideuteriomethyl)butanoyl]-1,3-oxazolidin-2-one

(4S)-4-propan-2-yl-3-[(2S)-2-(trideuteriomethyl)butanoyl]-1,3-oxazolidin-2-one (PubChem CID 131667934) has the molecular formula C11H19NO3 and a molecular weight of 216.30 g/mol. Its IUPAC name is (4S)-4-propan-2-yl-3-[(2S)-2-(trideuteriomethyl)butanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-propan-2-yl-3-[(2S)-2-(trideuteriomethyl)butanoyl]-1,3-oxazolidin-2-one
PubChem CID131667934
Molecular FormulaC11H19NO3
Molecular Weight216.30 g/mol
Exact Mass216.16
IUPAC Name(4S)-4-propan-2-yl-3-[(2S)-2-(trideuteriomethyl)butanoyl]-1,3-oxazolidin-2-one
SMILES[2H]C([2H])([2H])[C@@H](CC)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C11H19NO3/c1-5-8(4)10(13)12-9(7(2)3)6-15-11(12)14/h7-9H,5-6H2,1-4H3/t8-,9+/m0/s1/i4D3
InChIKeyPTLVGXKLHKHRDN-KBWAKMBYSA-N
XLogP2.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-propan-2-yl-3-(3,3,3-trideuterio-2-methylpropanoyl)-1,3-oxazolidin-2-one
CID 25239998
2-methyl-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pentane-1,3-dione
CID 10444361
(4S)-3-(2,2-dichloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 44889097
(4S)-3-(2-fluoropropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 77106963
(4S)-3-(2-methyl-3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134835001
(4S)-3-(2,3-dideuterio-3,3-dimethoxy-2-methylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134899739
(4S)-3-[(2S,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyloctanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 102443693
(4S)-3-[(2S)-2-(4-fluorophenyl)butanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 130277630
(4R)-3-pentanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 139919284
(4S)-3-[(2R,3S)-2-chloro-3-hydroxy-4-methylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 13347887
(4S)-3-[(2R,3R)-3-hydroxy-2,4,4-trimethylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15706456
(3R)-2,3-dibenzyl-1,4-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,4-dione
CID 134462003

Frequently Asked Questions

What is the IUPAC name of (4S)-4-propan-2-yl-3-[(2S)-2-(trideuteriomethyl)butanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-propan-2-yl-3-[(2S)-2-(trideuteriomethyl)butanoyl]-1,3-oxazolidin-2-one (CID 131667934) is (4S)-4-propan-2-yl-3-[(2S)-2-(trideuteriomethyl)butanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-propan-2-yl-3-[(2S)-2-(trideuteriomethyl)butanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-propan-2-yl-3-[(2S)-2-(trideuteriomethyl)butanoyl]-1,3-oxazolidin-2-one is [2H]C([2H])([2H])[C@@H](CC)C(=O)N1C(=O)OC[C@@H]1C(C)C.
What is the InChIKey of (4S)-4-propan-2-yl-3-[(2S)-2-(trideuteriomethyl)butanoyl]-1,3-oxazolidin-2-one?
The InChIKey is PTLVGXKLHKHRDN-KBWAKMBYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-5-8(4)10(13)12-9(7(2)3)6-15-11(12)14/h7-9H,5-6H2,1-4H3/t8-,9+/m0/s1/i4D3.
What are the key properties of (4S)-4-propan-2-yl-3-[(2S)-2-(trideuteriomethyl)butanoyl]-1,3-oxazolidin-2-one?
(4S)-4-propan-2-yl-3-[(2S)-2-(trideuteriomethyl)butanoyl]-1,3-oxazolidin-2-one has a molecular weight of 216.30 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-propan-2-yl-3-[(2S)-2-(trideuteriomethyl)butanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 131667934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).