3-heptanoyl-4-propan-2-yl-1,3-oxazolidin-2-one

C13H23NO3 — CID 22490329

IUPAC3-heptanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCCCCCCC(=O)N1C(=O)OCC1C(C)C
InChIInChI=1S/C13H23NO3/c1-4-5-6-7-8-12(15)14-11(10(2)3)9-17-13(14)16/h10-11H,4-9H2,1-3H3
InChIKeyNQPAXHBLTMWQLS-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.96
Rot. Bonds6

About 3-heptanoyl-4-propan-2-yl-1,3-oxazolidin-2-one

3-heptanoyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 22490329) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-heptanoyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-heptanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID22490329
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name3-heptanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCCCCCCC(=O)N1C(=O)OCC1C(C)C
InChIInChI=1S/C13H23NO3/c1-4-5-6-7-8-12(15)14-11(10(2)3)9-17-13(14)16/h10-11H,4-9H2,1-3H3
InChIKeyNQPAXHBLTMWQLS-UHFFFAOYSA-N
XLogP2.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.96
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

(4R)-3-pentanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 139919284
(4S)-3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11053746
(4S)-3-(3-hydroxydecanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15400986
5-bromo-1-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)pentane-1,4-dione
CID 21468642
2,2-dimethyl-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pentanoic acid
CID 118343251
(4S)-3-[8-[(2R,5S)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]octanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15813594
(4R)-3-[(5E,9E,13E)-15-bromo-5,9,13-trimethylpentadeca-5,9,13-trienoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11851047
(4R)-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11010755
3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]octanoic acid
CID 20779374
3-(2-cyclopentylacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10082966
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

Frequently Asked Questions

What is the IUPAC name of 3-heptanoyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of 3-heptanoyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 22490329) is 3-heptanoyl-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-heptanoyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-heptanoyl-4-propan-2-yl-1,3-oxazolidin-2-one is CCCCCCC(=O)N1C(=O)OCC1C(C)C.
What is the InChIKey of 3-heptanoyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is NQPAXHBLTMWQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-4-5-6-7-8-12(15)14-11(10(2)3)9-17-13(14)16/h10-11H,4-9H2,1-3H3.
What are the key properties of 3-heptanoyl-4-propan-2-yl-1,3-oxazolidin-2-one?
3-heptanoyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 241.33 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptanoyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 22490329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).