(3S,7aS)-3-tert-butyl-7a-cyclopropyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one

C13H21NO2 — CID 169131301

IUPAC(3S,7aS)-3-tert-butyl-7a-cyclopropyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
SMILESCC(C)(C)[C@@H]1OC(=O)[C@@]2(C3CC3)CCCN12
InChIInChI=1S/C13H21NO2/c1-12(2,3)10-14-8-4-7-13(14,9-5-6-9)11(15)16-10/h9-10H,4-8H2,1-3H3/t10-,13-/m0/s1
InChIKeyHBYXLEBOVWKLBG-GWCFXTLKSA-N
MW223.32 g/mol
LogP2.16
Rot. Bonds1

About (3S,7aS)-3-tert-butyl-7a-cyclopropyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one

(3S,7aS)-3-tert-butyl-7a-cyclopropyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one (PubChem CID 169131301) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (3S,7aS)-3-tert-butyl-7a-cyclopropyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one.

Molecular Properties

Compound Name(3S,7aS)-3-tert-butyl-7a-cyclopropyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
PubChem CID169131301
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(3S,7aS)-3-tert-butyl-7a-cyclopropyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
SMILESCC(C)(C)[C@@H]1OC(=O)[C@@]2(C3CC3)CCCN12
InChIInChI=1S/C13H21NO2/c1-12(2,3)10-14-8-4-7-13(14,9-5-6-9)11(15)16-10/h9-10H,4-8H2,1-3H3/t10-,13-/m0/s1
InChIKeyHBYXLEBOVWKLBG-GWCFXTLKSA-N
XLogP2.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,7aS)-3-tert-butyl-7a-cyclopropyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The IUPAC name of (3S,7aS)-3-tert-butyl-7a-cyclopropyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one (CID 169131301) is (3S,7aS)-3-tert-butyl-7a-cyclopropyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one.
What is the SMILES notation for (3S,7aS)-3-tert-butyl-7a-cyclopropyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The canonical SMILES for (3S,7aS)-3-tert-butyl-7a-cyclopropyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one is CC(C)(C)[C@@H]1OC(=O)[C@@]2(C3CC3)CCCN12.
What is the InChIKey of (3S,7aS)-3-tert-butyl-7a-cyclopropyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The InChIKey is HBYXLEBOVWKLBG-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H21NO2/c1-12(2,3)10-14-8-4-7-13(14,9-5-6-9)11(15)16-10/h9-10H,4-8H2,1-3H3/t10-,13-/m0/s1.
What are the key properties of (3S,7aS)-3-tert-butyl-7a-cyclopropyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
(3S,7aS)-3-tert-butyl-7a-cyclopropyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one has a molecular weight of 223.32 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aS)-3-tert-butyl-7a-cyclopropyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one is sourced from PubChem (CID 169131301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).