(3R,7aS)-3-tert-butyl-7a-ethyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-id-1-one;yttrium

C12H20NO2Y- — CID 58610530

IUPAC(3R,7aS)-3-tert-butyl-7a-ethyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-id-1-one;yttrium
SMILESCC[C@@]12C[CH-]CN1[C@@H](C(C)(C)C)OC2=O.[Y]
InChIInChI=1S/C12H20NO2.Y/c1-5-12-7-6-8-13(12)9(11(2,3)4)15-10(12)14;/h6,9H,5,7-8H2,1-4H3;/q-1;/t9-,12+;/m1./s1
InChIKeyIPEGMRPYXGITES-KATIXKQHSA-N
MW299.20 g/mol
LogP1.97
Rot. Bonds1

About (3R,7aS)-3-tert-butyl-7a-ethyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-id-1-one;yttrium

(3R,7aS)-3-tert-butyl-7a-ethyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-id-1-one;yttrium (PubChem CID 58610530) has the molecular formula C12H20NO2Y- and a molecular weight of 299.20 g/mol. Its IUPAC name is (3R,7aS)-3-tert-butyl-7a-ethyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-id-1-one;yttrium.

Molecular Properties

Compound Name(3R,7aS)-3-tert-butyl-7a-ethyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-id-1-one;yttrium
PubChem CID58610530
Molecular FormulaC12H20NO2Y-
Molecular Weight299.20 g/mol
Exact Mass299.06
IUPAC Name(3R,7aS)-3-tert-butyl-7a-ethyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-id-1-one;yttrium
SMILESCC[C@@]12C[CH-]CN1[C@@H](C(C)(C)C)OC2=O.[Y]
InChIInChI=1S/C12H20NO2.Y/c1-5-12-7-6-8-13(12)9(11(2,3)4)15-10(12)14;/h6,9H,5,7-8H2,1-4H3;/q-1;/t9-,12+;/m1./s1
InChIKeyIPEGMRPYXGITES-KATIXKQHSA-N
XLogP1.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.20
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,7aS)-3-tert-butyl-7a-ethyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-id-1-one;yttrium with MolForge

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Related Compounds

Methyl hexahydro-1H-pyrrolizine-7a-carboxylate
CID 394149
3-(tert-Butyl)tetrahydro-1H,3H-pyrrolo[1,2-c]oxazol-1-one
CID 12860590
(3S,7aR)-3-(tert-butyl)tetrahydro-1H,3H-pyrrolo[1,2-c]oxazol-1-one
CID 10866985
(3R,7AS)-3-(Tert-butyl)tetrahydropyrrolo[1,2-C]oxazol-1(3H)-one
CID 11052295
Methyl 2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 146026783
methyl (2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 154809687
Methyl (2R)-2-fluorotetrahydro-1H-pyrrolizine-7a(5H)-carboxylate
CID 155629976
methyl (2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 155904700
Methyl 2,2-difluorotetrahydro-1H-pyrrolizine-7A(5H)-carboxylate
CID 165123777
methyl (2S,7aR)-2-fluorotetrahydro-1H-pyrrolizine-7a(5H)-carboxylate
CID 165124290
methyl (6R)-2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 165405782
Methyl (2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 166638381

Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-3-tert-butyl-7a-ethyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-id-1-one;yttrium?
The IUPAC name of (3R,7aS)-3-tert-butyl-7a-ethyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-id-1-one;yttrium (CID 58610530) is (3R,7aS)-3-tert-butyl-7a-ethyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-id-1-one;yttrium.
What is the SMILES notation for (3R,7aS)-3-tert-butyl-7a-ethyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-id-1-one;yttrium?
The canonical SMILES for (3R,7aS)-3-tert-butyl-7a-ethyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-id-1-one;yttrium is CC[C@@]12C[CH-]CN1[C@@H](C(C)(C)C)OC2=O.[Y].
What is the InChIKey of (3R,7aS)-3-tert-butyl-7a-ethyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-id-1-one;yttrium?
The InChIKey is IPEGMRPYXGITES-KATIXKQHSA-N. The full InChI is InChI=1S/C12H20NO2.Y/c1-5-12-7-6-8-13(12)9(11(2,3)4)15-10(12)14;/h6,9H,5,7-8H2,1-4H3;/q-1;/t9-,12+;/m1./s1.
What are the key properties of (3R,7aS)-3-tert-butyl-7a-ethyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-id-1-one;yttrium?
(3R,7aS)-3-tert-butyl-7a-ethyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-id-1-one;yttrium has a molecular weight of 299.20 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-3-tert-butyl-7a-ethyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-id-1-one;yttrium is sourced from PubChem (CID 58610530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).