1-hexyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

C12H21NO2 — CID 142636351

IUPAC1-hexyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCCCCCCC1OCN2C(=O)CCC12
InChIInChI=1S/C12H21NO2/c1-2-3-4-5-6-11-10-7-8-12(14)13(10)9-15-11/h10-11H,2-9H2,1H3
InChIKeyMRGNTBQVHZHNMD-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.30
Rot. Bonds5

About 1-hexyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

1-hexyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 142636351) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 1-hexyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name1-hexyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID142636351
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name1-hexyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCCCCCCC1OCN2C(=O)CCC12
InChIInChI=1S/C12H21NO2/c1-2-3-4-5-6-11-10-7-8-12(14)13(10)9-15-11/h10-11H,2-9H2,1H3
InChIKeyMRGNTBQVHZHNMD-UHFFFAOYSA-N
XLogP2.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6S)-6-fluoro-1,3,3-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 129207980
(7aS)-6-fluoro-1,3,3-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 175955156
1-Ethyl-6-fluoro-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 176653336
methyl 5-[(1S,5R,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-oxopentanoate
CID 134853328
3H-Pyrrolizin-3-one,hexahydro-1-methoxy-,(1S-trans)-(9CI)
CID 10986479
(1R,7AS)-1-methoxytetrahydro-1H-pyrrolizin-3(2H)-one
CID 11137384
1-Methoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 20621358
1-butyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 139800658
1-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 141392273
1-ethyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 153994921
(7R,8R)-7-methoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 44512740
(5S,8R)-5-(1-hydroxyethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 130891281

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of 1-hexyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 142636351) is 1-hexyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for 1-hexyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for 1-hexyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is CCCCCCC1OCN2C(=O)CCC12.
What is the InChIKey of 1-hexyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is MRGNTBQVHZHNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-2-3-4-5-6-11-10-7-8-12(14)13(10)9-15-11/h10-11H,2-9H2,1H3.
What are the key properties of 1-hexyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
1-hexyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 211.30 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 142636351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).