(3R,7aS)-3-propan-2-yl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one

C9H15NO2 — CID 55250407

IUPAC(3R,7aS)-3-propan-2-yl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCC(C)[C@@H]1CO[C@H]2CCC(=O)N21
InChIInChI=1S/C9H15NO2/c1-6(2)7-5-12-9-4-3-8(11)10(7)9/h6-7,9H,3-5H2,1-2H3/t7-,9-/m0/s1
InChIKeyVYIYATUSPBZBPH-CBAPKCEASA-N
MW169.22 g/mol
LogP0.99
Rot. Bonds1

About (3R,7aS)-3-propan-2-yl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one

(3R,7aS)-3-propan-2-yl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 55250407) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (3R,7aS)-3-propan-2-yl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3R,7aS)-3-propan-2-yl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID55250407
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(3R,7aS)-3-propan-2-yl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCC(C)[C@@H]1CO[C@H]2CCC(=O)N21
InChIInChI=1S/C9H15NO2/c1-6(2)7-5-12-9-4-3-8(11)10(7)9/h6-7,9H,3-5H2,1-2H3/t7-,9-/m0/s1
InChIKeyVYIYATUSPBZBPH-CBAPKCEASA-N
XLogP0.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-3-propan-2-yl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (3R,7aS)-3-propan-2-yl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one (CID 55250407) is (3R,7aS)-3-propan-2-yl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (3R,7aS)-3-propan-2-yl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (3R,7aS)-3-propan-2-yl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one is CC(C)[C@@H]1CO[C@H]2CCC(=O)N21.
What is the InChIKey of (3R,7aS)-3-propan-2-yl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is VYIYATUSPBZBPH-CBAPKCEASA-N. The full InChI is InChI=1S/C9H15NO2/c1-6(2)7-5-12-9-4-3-8(11)10(7)9/h6-7,9H,3-5H2,1-2H3/t7-,9-/m0/s1.
What are the key properties of (3R,7aS)-3-propan-2-yl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
(3R,7aS)-3-propan-2-yl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 169.22 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-3-propan-2-yl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 55250407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).