(4S)-4-tert-butyl-3-[(3S)-3-methylpent-4-enoyl]-1,3-oxazolidin-2-one

C13H21NO3 — CID 102237784

IUPAC(4S)-4-tert-butyl-3-[(3S)-3-methylpent-4-enoyl]-1,3-oxazolidin-2-one
SMILESC=C[C@@H](C)CC(=O)N1C(=O)OC[C@@H]1C(C)(C)C
InChIInChI=1S/C13H21NO3/c1-6-9(2)7-11(15)14-10(13(3,4)5)8-17-12(14)16/h6,9-10H,1,7-8H2,2-5H3/t9-,10-/m1/s1
InChIKeyCXENTGFXLNWGQL-NXEZZACHSA-N
MW239.31 g/mol
LogP2.59
Rot. Bonds3

About (4S)-4-tert-butyl-3-[(3S)-3-methylpent-4-enoyl]-1,3-oxazolidin-2-one

(4S)-4-tert-butyl-3-[(3S)-3-methylpent-4-enoyl]-1,3-oxazolidin-2-one (PubChem CID 102237784) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is (4S)-4-tert-butyl-3-[(3S)-3-methylpent-4-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-tert-butyl-3-[(3S)-3-methylpent-4-enoyl]-1,3-oxazolidin-2-one
PubChem CID102237784
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name(4S)-4-tert-butyl-3-[(3S)-3-methylpent-4-enoyl]-1,3-oxazolidin-2-one
SMILESC=C[C@@H](C)CC(=O)N1C(=O)OC[C@@H]1C(C)(C)C
InChIInChI=1S/C13H21NO3/c1-6-9(2)7-11(15)14-10(13(3,4)5)8-17-12(14)16/h6,9-10H,1,7-8H2,2-5H3/t9-,10-/m1/s1
InChIKeyCXENTGFXLNWGQL-NXEZZACHSA-N
XLogP2.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-tert-butyl-3-[(3R)-3-methylnonanoyl]-1,3-oxazolidin-2-one
CID 102237783
(4S)-4-tert-butyl-3-[(E)-4-methylpent-2-enoyl]-1,3-oxazolidin-2-one
CID 11310985
4-[(2R)-4-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutan-2-yl]benzonitrile
CID 139095587
(4S)-3-[(3S,5R,7S)-3,5-bis[dimethyl(phenyl)silyl]-7-phenylmethoxydec-9-enoyl]-4-tert-butyl-1,3-oxazolidin-2-one
CID 100993216
(4S)-3-benzoyl-4-tert-butyl-1,3-oxazolidin-2-one
CID 10988617
(4S)-3-amino-4-tert-butyl-1,3-oxazolidin-2-one
CID 132500259
2-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]acetic acid
CID 10584218
2,2-dimethyl-4-oxo-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)butanoic acid
CID 57209681
1,5-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pentane-1,5-dione
CID 102321018
2-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]acetyl chloride
CID 10751371
(4S)-3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11053746
(4S)-3-[(2R,3R)-2-benzyl-3-hydroxy-3-phenylpropanoyl]-4-tert-butyl-1,3-oxazolidin-2-one
CID 10809871

Frequently Asked Questions

What is the IUPAC name of (4S)-4-tert-butyl-3-[(3S)-3-methylpent-4-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-tert-butyl-3-[(3S)-3-methylpent-4-enoyl]-1,3-oxazolidin-2-one (CID 102237784) is (4S)-4-tert-butyl-3-[(3S)-3-methylpent-4-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-tert-butyl-3-[(3S)-3-methylpent-4-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-tert-butyl-3-[(3S)-3-methylpent-4-enoyl]-1,3-oxazolidin-2-one is C=C[C@@H](C)CC(=O)N1C(=O)OC[C@@H]1C(C)(C)C.
What is the InChIKey of (4S)-4-tert-butyl-3-[(3S)-3-methylpent-4-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is CXENTGFXLNWGQL-NXEZZACHSA-N. The full InChI is InChI=1S/C13H21NO3/c1-6-9(2)7-11(15)14-10(13(3,4)5)8-17-12(14)16/h6,9-10H,1,7-8H2,2-5H3/t9-,10-/m1/s1.
What are the key properties of (4S)-4-tert-butyl-3-[(3S)-3-methylpent-4-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-tert-butyl-3-[(3S)-3-methylpent-4-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 239.31 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-tert-butyl-3-[(3S)-3-methylpent-4-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 102237784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).