3,3-dimethyl-6,6-bis(prop-2-enyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

C14H21NO2 — CID 118342903

IUPAC3,3-dimethyl-6,6-bis(prop-2-enyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC=CCC1(CC=C)CC2COC(C)(C)N2C1=O
InChIInChI=1S/C14H21NO2/c1-5-7-14(8-6-2)9-11-10-17-13(3,4)15(11)12(14)16/h5-6,11H,1-2,7-10H2,3-4H3
InChIKeyCXAYYFJMNDFTQY-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.49
Rot. Bonds4

About 3,3-dimethyl-6,6-bis(prop-2-enyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

3,3-dimethyl-6,6-bis(prop-2-enyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 118342903) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3,3-dimethyl-6,6-bis(prop-2-enyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name3,3-dimethyl-6,6-bis(prop-2-enyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID118342903
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3,3-dimethyl-6,6-bis(prop-2-enyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC=CCC1(CC=C)CC2COC(C)(C)N2C1=O
InChIInChI=1S/C14H21NO2/c1-5-7-14(8-6-2)9-11-10-17-13(3,4)15(11)12(14)16/h5-6,11H,1-2,7-10H2,3-4H3
InChIKeyCXAYYFJMNDFTQY-UHFFFAOYSA-N
XLogP2.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.49
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 3,3-dimethyl-6,6-bis(prop-2-enyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of 3,3-dimethyl-6,6-bis(prop-2-enyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 118342903) is 3,3-dimethyl-6,6-bis(prop-2-enyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for 3,3-dimethyl-6,6-bis(prop-2-enyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for 3,3-dimethyl-6,6-bis(prop-2-enyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is C=CCC1(CC=C)CC2COC(C)(C)N2C1=O.
What is the InChIKey of 3,3-dimethyl-6,6-bis(prop-2-enyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is CXAYYFJMNDFTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-5-7-14(8-6-2)9-11-10-17-13(3,4)15(11)12(14)16/h5-6,11H,1-2,7-10H2,3-4H3.
What are the key properties of 3,3-dimethyl-6,6-bis(prop-2-enyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
3,3-dimethyl-6,6-bis(prop-2-enyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 235.33 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6,6-bis(prop-2-enyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 118342903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).