(3S,3aR)-3-methyl-3-prop-2-enyl-3a,4-dihydro-[1,3]oxazolo[3,4-a]indol-1-one

C14H15NO2 — CID 178185632

IUPAC(3S,3aR)-3-methyl-3-prop-2-enyl-3a,4-dihydro-[1,3]oxazolo[3,4-a]indol-1-one
SMILESC=CC[C@]1(C)OC(=O)N2c3ccccc3C[C@@H]21
InChIInChI=1S/C14H15NO2/c1-3-8-14(2)12-9-10-6-4-5-7-11(10)15(12)13(16)17-14/h3-7,12H,1,8-9H2,2H3/t12-,14+/m1/s1
InChIKeyMYRWNARRIWOXLW-OCCSQVGLSA-N
MW229.28 g/mol
LogP2.90
Rot. Bonds2

About (3S,3aR)-3-methyl-3-prop-2-enyl-3a,4-dihydro-[1,3]oxazolo[3,4-a]indol-1-one

(3S,3aR)-3-methyl-3-prop-2-enyl-3a,4-dihydro-[1,3]oxazolo[3,4-a]indol-1-one (PubChem CID 178185632) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is (3S,3aR)-3-methyl-3-prop-2-enyl-3a,4-dihydro-[1,3]oxazolo[3,4-a]indol-1-one.

Molecular Properties

Compound Name(3S,3aR)-3-methyl-3-prop-2-enyl-3a,4-dihydro-[1,3]oxazolo[3,4-a]indol-1-one
PubChem CID178185632
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name(3S,3aR)-3-methyl-3-prop-2-enyl-3a,4-dihydro-[1,3]oxazolo[3,4-a]indol-1-one
SMILESC=CC[C@]1(C)OC(=O)N2c3ccccc3C[C@@H]21
InChIInChI=1S/C14H15NO2/c1-3-8-14(2)12-9-10-6-4-5-7-11(10)15(12)13(16)17-14/h3-7,12H,1,8-9H2,2H3/t12-,14+/m1/s1
InChIKeyMYRWNARRIWOXLW-OCCSQVGLSA-N
XLogP2.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.90
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 (3S,3aR)-3-methyl-3-prop-2-enyl-3a,4-dihydro-[1,3]oxazolo[3,4-a]indol-1-one?
The IUPAC name of (3S,3aR)-3-methyl-3-prop-2-enyl-3a,4-dihydro-[1,3]oxazolo[3,4-a]indol-1-one (CID 178185632) is (3S,3aR)-3-methyl-3-prop-2-enyl-3a,4-dihydro-[1,3]oxazolo[3,4-a]indol-1-one.
What is the SMILES notation for (3S,3aR)-3-methyl-3-prop-2-enyl-3a,4-dihydro-[1,3]oxazolo[3,4-a]indol-1-one?
The canonical SMILES for (3S,3aR)-3-methyl-3-prop-2-enyl-3a,4-dihydro-[1,3]oxazolo[3,4-a]indol-1-one is C=CC[C@]1(C)OC(=O)N2c3ccccc3C[C@@H]21.
What is the InChIKey of (3S,3aR)-3-methyl-3-prop-2-enyl-3a,4-dihydro-[1,3]oxazolo[3,4-a]indol-1-one?
The InChIKey is MYRWNARRIWOXLW-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H15NO2/c1-3-8-14(2)12-9-10-6-4-5-7-11(10)15(12)13(16)17-14/h3-7,12H,1,8-9H2,2H3/t12-,14+/m1/s1.
What are the key properties of (3S,3aR)-3-methyl-3-prop-2-enyl-3a,4-dihydro-[1,3]oxazolo[3,4-a]indol-1-one?
(3S,3aR)-3-methyl-3-prop-2-enyl-3a,4-dihydro-[1,3]oxazolo[3,4-a]indol-1-one has a molecular weight of 229.28 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR)-3-methyl-3-prop-2-enyl-3a,4-dihydro-[1,3]oxazolo[3,4-a]indol-1-one is sourced from PubChem (CID 178185632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).