(3S,7aR)-3-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-ol

C9H15NO2 — CID 101337693

IUPAC(3S,7aR)-3-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-ol
SMILESCC(C)[C@H]1CO[C@@H]2CC=C(O)N12
InChIInChI=1S/C9H15NO2/c1-6(2)7-5-12-9-4-3-8(11)10(7)9/h3,6-7,9,11H,4-5H2,1-2H3/t7-,9-/m1/s1
InChIKeyNMAWMUMPDRUGHA-VXNVDRBHSA-N
MW169.22 g/mol
LogP1.47
Rot. Bonds1

About (3S,7aR)-3-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-ol

(3S,7aR)-3-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-ol (PubChem CID 101337693) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (3S,7aR)-3-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-ol.

Molecular Properties

Compound Name(3S,7aR)-3-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-ol
PubChem CID101337693
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(3S,7aR)-3-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-ol
SMILESCC(C)[C@H]1CO[C@@H]2CC=C(O)N12
InChIInChI=1S/C9H15NO2/c1-6(2)7-5-12-9-4-3-8(11)10(7)9/h3,6-7,9,11H,4-5H2,1-2H3/t7-,9-/m1/s1
InChIKeyNMAWMUMPDRUGHA-VXNVDRBHSA-N
XLogP1.47
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,7aR)-3-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-ol with MolForge

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Related Compounds

(7aS)-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-ol
CID 139386487
3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-ol
CID 139386488
(3S,7aR)-3,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-olate
CID 15856712
(3S,7aR)-3,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-ol
CID 15856713
CID 100977429
CID 100977429
CID 100977430
CID 100977430
(3R,7aS)-3-methyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-olate
CID 100977668
(3R,7aS)-3-methyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-ol
CID 100977669
lithium (3S,7aR)-7a-methyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-olate
CID 101225110
(3S,7aR)-7a-methyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-ol
CID 101225111
lithium (3S,7aR)-3-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-olate
CID 101337692
lithium (3R,7aS)-3-propan-2-yl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-olate
CID 101337694

Frequently Asked Questions

What is the IUPAC name of (3S,7aR)-3-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-ol?
The IUPAC name of (3S,7aR)-3-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-ol (CID 101337693) is (3S,7aR)-3-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-ol.
What is the SMILES notation for (3S,7aR)-3-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-ol?
The canonical SMILES for (3S,7aR)-3-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-ol is CC(C)[C@H]1CO[C@@H]2CC=C(O)N12.
What is the InChIKey of (3S,7aR)-3-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-ol?
The InChIKey is NMAWMUMPDRUGHA-VXNVDRBHSA-N. The full InChI is InChI=1S/C9H15NO2/c1-6(2)7-5-12-9-4-3-8(11)10(7)9/h3,6-7,9,11H,4-5H2,1-2H3/t7-,9-/m1/s1.
What are the key properties of (3S,7aR)-3-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-ol?
(3S,7aR)-3-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-ol has a molecular weight of 169.22 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-3-propan-2-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-ol is sourced from PubChem (CID 101337693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).