(3R,7aS)-7a-(1,1-dideuterioethyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one

C9H15NO2 — CID 58405757

IUPAC(3R,7aS)-7a-(1,1-dideuterioethyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
SMILES[2H]C([2H])(C)[C@@]12CCCN1[C@@H](C)OC2=O
InChIInChI=1S/C9H15NO2/c1-3-9-5-4-6-10(9)7(2)12-8(9)11/h7H,3-6H2,1-2H3/t7-,9+/m1/s1/i3D2
InChIKeyWBCDYKSJUGXPNP-QFVIMHGBSA-N
MW171.24 g/mol
LogP1.13
Rot. Bonds1

About (3R,7aS)-7a-(1,1-dideuterioethyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one

(3R,7aS)-7a-(1,1-dideuterioethyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one (PubChem CID 58405757) has the molecular formula C9H15NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (3R,7aS)-7a-(1,1-dideuterioethyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one.

Molecular Properties

Compound Name(3R,7aS)-7a-(1,1-dideuterioethyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
PubChem CID58405757
Molecular FormulaC9H15NO2
Molecular Weight171.24 g/mol
Exact Mass171.12
IUPAC Name(3R,7aS)-7a-(1,1-dideuterioethyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
SMILES[2H]C([2H])(C)[C@@]12CCCN1[C@@H](C)OC2=O
InChIInChI=1S/C9H15NO2/c1-3-9-5-4-6-10(9)7(2)12-8(9)11/h7H,3-6H2,1-2H3/t7-,9+/m1/s1/i3D2
InChIKeyWBCDYKSJUGXPNP-QFVIMHGBSA-N
XLogP1.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
(3R,7aS)-Tetrahydro-7a-methyl-3-(trichloromethyl)-1H,3H-pyrrolo(1,2-c)oxazol-1-one
CID 59428108
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

Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-7a-(1,1-dideuterioethyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The IUPAC name of (3R,7aS)-7a-(1,1-dideuterioethyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one (CID 58405757) is (3R,7aS)-7a-(1,1-dideuterioethyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one.
What is the SMILES notation for (3R,7aS)-7a-(1,1-dideuterioethyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The canonical SMILES for (3R,7aS)-7a-(1,1-dideuterioethyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one is [2H]C([2H])(C)[C@@]12CCCN1[C@@H](C)OC2=O.
What is the InChIKey of (3R,7aS)-7a-(1,1-dideuterioethyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The InChIKey is WBCDYKSJUGXPNP-QFVIMHGBSA-N. The full InChI is InChI=1S/C9H15NO2/c1-3-9-5-4-6-10(9)7(2)12-8(9)11/h7H,3-6H2,1-2H3/t7-,9+/m1/s1/i3D2.
What are the key properties of (3R,7aS)-7a-(1,1-dideuterioethyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
(3R,7aS)-7a-(1,1-dideuterioethyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one has a molecular weight of 171.24 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-7a-(1,1-dideuterioethyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one is sourced from PubChem (CID 58405757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).