(3R,7aS)-7a-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one

C9H15NO2 — CID 58405638

IUPAC(3R,7aS)-7a-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
SMILESCC[C@@]12CCCN1[C@@H](C)OC2=O
InChIInChI=1S/C9H15NO2/c1-3-9-5-4-6-10(9)7(2)12-8(9)11/h7H,3-6H2,1-2H3/t7-,9+/m1/s1
InChIKeyWBCDYKSJUGXPNP-APPZFPTMSA-N
MW169.22 g/mol
LogP1.13
Rot. Bonds1

About (3R,7aS)-7a-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one

(3R,7aS)-7a-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one (PubChem CID 58405638) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (3R,7aS)-7a-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one.

Molecular Properties

Compound Name(3R,7aS)-7a-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
PubChem CID58405638
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(3R,7aS)-7a-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
SMILESCC[C@@]12CCCN1[C@@H](C)OC2=O
InChIInChI=1S/C9H15NO2/c1-3-9-5-4-6-10(9)7(2)12-8(9)11/h7H,3-6H2,1-2H3/t7-,9+/m1/s1
InChIKeyWBCDYKSJUGXPNP-APPZFPTMSA-N
XLogP1.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-7a-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The IUPAC name of (3R,7aS)-7a-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one (CID 58405638) is (3R,7aS)-7a-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one.
What is the SMILES notation for (3R,7aS)-7a-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The canonical SMILES for (3R,7aS)-7a-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one is CC[C@@]12CCCN1[C@@H](C)OC2=O.
What is the InChIKey of (3R,7aS)-7a-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The InChIKey is WBCDYKSJUGXPNP-APPZFPTMSA-N. The full InChI is InChI=1S/C9H15NO2/c1-3-9-5-4-6-10(9)7(2)12-8(9)11/h7H,3-6H2,1-2H3/t7-,9+/m1/s1.
What are the key properties of (3R,7aS)-7a-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
(3R,7aS)-7a-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one has a molecular weight of 169.22 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-7a-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one is sourced from PubChem (CID 58405638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).