(7aS)-3,3-dimethyl-6-prop-2-enyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

C11H17NO2 — CID 118414813

IUPAC(7aS)-3,3-dimethyl-6-prop-2-enyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC=CCC1C[C@H]2COC(C)(C)N2C1=O
InChIInChI=1S/C11H17NO2/c1-4-5-8-6-9-7-14-11(2,3)12(9)10(8)13/h4,8-9H,1,5-7H2,2-3H3/t8?,9-/m0/s1
InChIKeyNWTYSKJOHXPJCO-GKAPJAKFSA-N
MW195.26 g/mol
LogP1.55
Rot. Bonds2

About (7aS)-3,3-dimethyl-6-prop-2-enyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

(7aS)-3,3-dimethyl-6-prop-2-enyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 118414813) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is (7aS)-3,3-dimethyl-6-prop-2-enyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(7aS)-3,3-dimethyl-6-prop-2-enyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID118414813
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name(7aS)-3,3-dimethyl-6-prop-2-enyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC=CCC1C[C@H]2COC(C)(C)N2C1=O
InChIInChI=1S/C11H17NO2/c1-4-5-8-6-9-7-14-11(2,3)12(9)10(8)13/h4,8-9H,1,5-7H2,2-3H3/t8?,9-/m0/s1
InChIKeyNWTYSKJOHXPJCO-GKAPJAKFSA-N
XLogP1.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7aS)-3,3-dimethyl-6-prop-2-enyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (7aS)-3,3-dimethyl-6-prop-2-enyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 118414813) is (7aS)-3,3-dimethyl-6-prop-2-enyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (7aS)-3,3-dimethyl-6-prop-2-enyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (7aS)-3,3-dimethyl-6-prop-2-enyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is C=CCC1C[C@H]2COC(C)(C)N2C1=O.
What is the InChIKey of (7aS)-3,3-dimethyl-6-prop-2-enyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is NWTYSKJOHXPJCO-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H17NO2/c1-4-5-8-6-9-7-14-11(2,3)12(9)10(8)13/h4,8-9H,1,5-7H2,2-3H3/t8?,9-/m0/s1.
What are the key properties of (7aS)-3,3-dimethyl-6-prop-2-enyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
(7aS)-3,3-dimethyl-6-prop-2-enyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 195.26 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-3,3-dimethyl-6-prop-2-enyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 118414813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).