(5S,6S,7S,7aS)-5-butyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

C10H17NO4 — CID 67171963

IUPAC(5S,6S,7S,7aS)-5-butyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESCCCC[C@H]1[C@H](O)[C@@H](O)[C@@H]2COC(=O)N12
InChIInChI=1S/C10H17NO4/c1-2-3-4-6-8(12)9(13)7-5-15-10(14)11(6)7/h6-9,12-13H,2-5H2,1H3/t6-,7-,8-,9-/m0/s1
InChIKeyXCCIHSKOVXLQDV-JBDRJPRFSA-N
MW215.25 g/mol
LogP0.10
Rot. Bonds3

About (5S,6S,7S,7aS)-5-butyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

(5S,6S,7S,7aS)-5-butyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 67171963) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is (5S,6S,7S,7aS)-5-butyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.

Molecular Properties

Compound Name(5S,6S,7S,7aS)-5-butyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
PubChem CID67171963
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name(5S,6S,7S,7aS)-5-butyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESCCCC[C@H]1[C@H](O)[C@@H](O)[C@@H]2COC(=O)N12
InChIInChI=1S/C10H17NO4/c1-2-3-4-6-8(12)9(13)7-5-15-10(14)11(6)7/h6-9,12-13H,2-5H2,1H3/t6-,7-,8-,9-/m0/s1
InChIKeyXCCIHSKOVXLQDV-JBDRJPRFSA-N
XLogP0.10
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,6S,7S,7aS)-5-butyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The IUPAC name of (5S,6S,7S,7aS)-5-butyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (CID 67171963) is (5S,6S,7S,7aS)-5-butyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.
What is the SMILES notation for (5S,6S,7S,7aS)-5-butyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The canonical SMILES for (5S,6S,7S,7aS)-5-butyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is CCCC[C@H]1[C@H](O)[C@@H](O)[C@@H]2COC(=O)N12.
What is the InChIKey of (5S,6S,7S,7aS)-5-butyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The InChIKey is XCCIHSKOVXLQDV-JBDRJPRFSA-N. The full InChI is InChI=1S/C10H17NO4/c1-2-3-4-6-8(12)9(13)7-5-15-10(14)11(6)7/h6-9,12-13H,2-5H2,1H3/t6-,7-,8-,9-/m0/s1.
What are the key properties of (5S,6S,7S,7aS)-5-butyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
(5S,6S,7S,7aS)-5-butyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 215.25 g/mol, XLogP of 0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7S,7aS)-5-butyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 67171963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).