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

C10H17NO2 — CID 139800658

IUPAC1-butyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCCCCC1OCN2C(=O)CCC12
InChIInChI=1S/C10H17NO2/c1-2-3-4-9-8-5-6-10(12)11(8)7-13-9/h8-9H,2-7H2,1H3
InChIKeyJHJJDZHHHSUOHG-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.52
Rot. Bonds3

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

1-butyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 139800658) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 1-butyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name1-butyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID139800658
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name1-butyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCCCCC1OCN2C(=O)CCC12
InChIInChI=1S/C10H17NO2/c1-2-3-4-9-8-5-6-10(12)11(8)7-13-9/h8-9H,2-7H2,1H3
InChIKeyJHJJDZHHHSUOHG-UHFFFAOYSA-N
XLogP1.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-3,3-Dimethyltetrahydropyrrolo[1,2-c]oxazol-5(3H)-one
CID 10898929
(7aS)-3,3-dimethyl-hexahydropyrrolo(1,2-c)(1,3)oxazol-5-one
CID 13746928
(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
3H-Pyrrolizin-3-one,hexahydro-1-methoxy-,(1S-trans)-(9CI)
CID 10986479
(1R,7AS)-1-methoxytetrahydro-1H-pyrrolizin-3(2H)-one
CID 11137384
3H,5H-Pyrrolo[1,2-c]oxazol-5-one, tetrahydro-3,3-dimethyl-, (R)-
CID 13746929
1-Methoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 20621358
1,1,3,3-tetramethyl-7,7a-dihydro-6H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 118342904
1-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 141392273
1-hexyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 142636351

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of 1-butyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 139800658) is 1-butyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for 1-butyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for 1-butyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is CCCCC1OCN2C(=O)CCC12.
What is the InChIKey of 1-butyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is JHJJDZHHHSUOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-2-3-4-9-8-5-6-10(12)11(8)7-13-9/h8-9H,2-7H2,1H3.
What are the key properties of 1-butyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
1-butyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 183.25 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 139800658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).