(3R,7aS)-7a-methyl-6-methylidene-3-propan-2-yl-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

C11H17NO2 — CID 53305039

IUPAC(3R,7aS)-7a-methyl-6-methylidene-3-propan-2-yl-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC=C1C[C@@]2(C)CO[C@H](C(C)C)N2C1=O
InChIInChI=1S/C11H17NO2/c1-7(2)10-12-9(13)8(3)5-11(12,4)6-14-10/h7,10H,3,5-6H2,1-2,4H3/t10-,11+/m1/s1
InChIKeyLODZJWVIRLNFMF-MNOVXSKESA-N
MW195.26 g/mol
LogP1.55
Rot. Bonds1

About (3R,7aS)-7a-methyl-6-methylidene-3-propan-2-yl-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

(3R,7aS)-7a-methyl-6-methylidene-3-propan-2-yl-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 53305039) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is (3R,7aS)-7a-methyl-6-methylidene-3-propan-2-yl-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3R,7aS)-7a-methyl-6-methylidene-3-propan-2-yl-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID53305039
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name(3R,7aS)-7a-methyl-6-methylidene-3-propan-2-yl-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC=C1C[C@@]2(C)CO[C@H](C(C)C)N2C1=O
InChIInChI=1S/C11H17NO2/c1-7(2)10-12-9(13)8(3)5-11(12,4)6-14-10/h7,10H,3,5-6H2,1-2,4H3/t10-,11+/m1/s1
InChIKeyLODZJWVIRLNFMF-MNOVXSKESA-N
XLogP1.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-7a-methyl-6-methylidene-3-propan-2-yl-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (3R,7aS)-7a-methyl-6-methylidene-3-propan-2-yl-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 53305039) is (3R,7aS)-7a-methyl-6-methylidene-3-propan-2-yl-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (3R,7aS)-7a-methyl-6-methylidene-3-propan-2-yl-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (3R,7aS)-7a-methyl-6-methylidene-3-propan-2-yl-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is C=C1C[C@@]2(C)CO[C@H](C(C)C)N2C1=O.
What is the InChIKey of (3R,7aS)-7a-methyl-6-methylidene-3-propan-2-yl-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is LODZJWVIRLNFMF-MNOVXSKESA-N. The full InChI is InChI=1S/C11H17NO2/c1-7(2)10-12-9(13)8(3)5-11(12,4)6-14-10/h7,10H,3,5-6H2,1-2,4H3/t10-,11+/m1/s1.
What are the key properties of (3R,7aS)-7a-methyl-6-methylidene-3-propan-2-yl-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
(3R,7aS)-7a-methyl-6-methylidene-3-propan-2-yl-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 195.26 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-7a-methyl-6-methylidene-3-propan-2-yl-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 53305039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).