(4S)-4-tert-butyl-3-[(3R)-3-methylnonanoyl]-1,3-oxazolidin-2-one

C17H31NO3 — CID 102237783

IUPAC(4S)-4-tert-butyl-3-[(3R)-3-methylnonanoyl]-1,3-oxazolidin-2-one
SMILESCCCCCC[C@@H](C)CC(=O)N1C(=O)OC[C@@H]1C(C)(C)C
InChIInChI=1S/C17H31NO3/c1-6-7-8-9-10-13(2)11-15(19)18-14(17(3,4)5)12-21-16(18)20/h13-14H,6-12H2,1-5H3/t13-,14-/m1/s1
InChIKeyNYCZZUCJQUUXHN-ZIAGYGMSSA-N
MW297.44 g/mol
LogP4.38
Rot. Bonds7

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

(4S)-4-tert-butyl-3-[(3R)-3-methylnonanoyl]-1,3-oxazolidin-2-one (PubChem CID 102237783) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is (4S)-4-tert-butyl-3-[(3R)-3-methylnonanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-tert-butyl-3-[(3R)-3-methylnonanoyl]-1,3-oxazolidin-2-one
PubChem CID102237783
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name(4S)-4-tert-butyl-3-[(3R)-3-methylnonanoyl]-1,3-oxazolidin-2-one
SMILESCCCCCC[C@@H](C)CC(=O)N1C(=O)OC[C@@H]1C(C)(C)C
InChIInChI=1S/C17H31NO3/c1-6-7-8-9-10-13(2)11-15(19)18-14(17(3,4)5)12-21-16(18)20/h13-14H,6-12H2,1-5H3/t13-,14-/m1/s1
InChIKeyNYCZZUCJQUUXHN-ZIAGYGMSSA-N
XLogP4.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-tert-butyl-3-[(3S)-3-methylpent-4-enoyl]-1,3-oxazolidin-2-one
CID 102237784
(4S)-3-(3-hydroxydecanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15400986
3-heptanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 22490329
4-[(2R)-4-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutan-2-yl]benzonitrile
CID 139095587
3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]octanoic acid
CID 20779374
tert-butyl (2S)-2-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]octanoate
CID 124638547
tert-butyl (2S)-2-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]octanoate
CID 124638549
(4S)-4-tert-butyl-3-[(E)-4-methylpent-2-enoyl]-1,3-oxazolidin-2-one
CID 11310985
6,10-dimethylpentadecan-8-one
CID 150688801
(4R)-4-benzyl-3-(3-pentyloctanoyl)-1,3-oxazolidin-2-one
CID 177137787
2,2,5-trimethylundecan-3-one
CID 177435027
(4R)-3-pentanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 139919284

Frequently Asked Questions

What is the IUPAC name of (4S)-4-tert-butyl-3-[(3R)-3-methylnonanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-tert-butyl-3-[(3R)-3-methylnonanoyl]-1,3-oxazolidin-2-one (CID 102237783) is (4S)-4-tert-butyl-3-[(3R)-3-methylnonanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-tert-butyl-3-[(3R)-3-methylnonanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-tert-butyl-3-[(3R)-3-methylnonanoyl]-1,3-oxazolidin-2-one is CCCCCC[C@@H](C)CC(=O)N1C(=O)OC[C@@H]1C(C)(C)C.
What is the InChIKey of (4S)-4-tert-butyl-3-[(3R)-3-methylnonanoyl]-1,3-oxazolidin-2-one?
The InChIKey is NYCZZUCJQUUXHN-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H31NO3/c1-6-7-8-9-10-13(2)11-15(19)18-14(17(3,4)5)12-21-16(18)20/h13-14H,6-12H2,1-5H3/t13-,14-/m1/s1.
What are the key properties of (4S)-4-tert-butyl-3-[(3R)-3-methylnonanoyl]-1,3-oxazolidin-2-one?
(4S)-4-tert-butyl-3-[(3R)-3-methylnonanoyl]-1,3-oxazolidin-2-one has a molecular weight of 297.44 g/mol, XLogP of 4.38, 7 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-[(3R)-3-methylnonanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 102237783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).