(3S,7aR)-3-tert-butyl-6,7a-dimethyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

C12H21NO2 — CID 100921336

IUPAC(3S,7aR)-3-tert-butyl-6,7a-dimethyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCC1C[C@@]2(C)OC[C@H](C(C)(C)C)N2C1=O
InChIInChI=1S/C12H21NO2/c1-8-6-12(5)13(10(8)14)9(7-15-12)11(2,3)4/h8-9H,6-7H2,1-5H3/t8?,9-,12-/m1/s1
InChIKeyJNVKDQXSNQRJHR-LHYZIERNSA-N
MW211.30 g/mol
LogP2.02
Rot. Bonds

About (3S,7aR)-3-tert-butyl-6,7a-dimethyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

(3S,7aR)-3-tert-butyl-6,7a-dimethyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 100921336) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is (3S,7aR)-3-tert-butyl-6,7a-dimethyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3S,7aR)-3-tert-butyl-6,7a-dimethyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID100921336
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name(3S,7aR)-3-tert-butyl-6,7a-dimethyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCC1C[C@@]2(C)OC[C@H](C(C)(C)C)N2C1=O
InChIInChI=1S/C12H21NO2/c1-8-6-12(5)13(10(8)14)9(7-15-12)11(2,3)4/h8-9H,6-7H2,1-5H3/t8?,9-,12-/m1/s1
InChIKeyJNVKDQXSNQRJHR-LHYZIERNSA-N
XLogP2.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,7aR)-3-tert-butyl-6,7a-dimethyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one with MolForge

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Related Compounds

(3S,6S,7aR)-6-benzyl-3-tert-butyl-6,7a-dimethyl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
CID 100921341
(1R,2R,3R,4S,7S)-7-tert-butyl-1-methyl-3-(phenylmethoxymethyl)-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 11724134
(6R,8aS)-3,3,6-trimethyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one
CID 15402243
(4S)-3-amino-4-tert-butyl-1,3-oxazolidin-2-one
CID 132500259
1,3,5,5-tetramethylpyrrolidin-2-one
CID 58984178
methyl (3S,6S,7aR)-3-tert-butyl-6-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 10967072
(3S,6S,7aR)-7a-methyl-3-propan-2-yl-6-prop-2-enyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 6711340
1-(chloromethyl)-3,5,5-trimethylpyrrolidin-2-one
CID 23348641
1-(aminomethyl)-3,5,5-trimethylpyrrolidin-2-one
CID 23348625
1,5-ditert-butyl-3-fluoropyrrolidin-2-one
CID 118330057
(3aR,5aS,9aS)-3a-methyl-3,5,5a,6,9,9a-hexahydro-2H-pyrrolo[1,2-a][3,1]benzoxazin-1-one
CID 11127475
(4S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
CID 178070063

Frequently Asked Questions

What is the IUPAC name of (3S,7aR)-3-tert-butyl-6,7a-dimethyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (3S,7aR)-3-tert-butyl-6,7a-dimethyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (CID 100921336) is (3S,7aR)-3-tert-butyl-6,7a-dimethyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (3S,7aR)-3-tert-butyl-6,7a-dimethyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (3S,7aR)-3-tert-butyl-6,7a-dimethyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is CC1C[C@@]2(C)OC[C@H](C(C)(C)C)N2C1=O.
What is the InChIKey of (3S,7aR)-3-tert-butyl-6,7a-dimethyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is JNVKDQXSNQRJHR-LHYZIERNSA-N. The full InChI is InChI=1S/C12H21NO2/c1-8-6-12(5)13(10(8)14)9(7-15-12)11(2,3)4/h8-9H,6-7H2,1-5H3/t8?,9-,12-/m1/s1.
What are the key properties of (3S,7aR)-3-tert-butyl-6,7a-dimethyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
(3S,7aR)-3-tert-butyl-6,7a-dimethyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 211.30 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-3-tert-butyl-6,7a-dimethyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 100921336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).