(3R,7aR)-3-tert-butyl-7a-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one

C13H23NO2 — CID 135028166

IUPAC(3R,7aR)-3-tert-butyl-7a-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
SMILESCC(C)[C@@]12CCCN1[C@@H](C(C)(C)C)OC2=O
InChIInChI=1S/C13H23NO2/c1-9(2)13-7-6-8-14(13)10(12(3,4)5)16-11(13)15/h9-10H,6-8H2,1-5H3/t10-,13-/m1/s1
InChIKeyTUAFWGBSPOGITN-ZWNOBZJWSA-N
MW225.33 g/mol
LogP2.41
Rot. Bonds1

About (3R,7aR)-3-tert-butyl-7a-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one

(3R,7aR)-3-tert-butyl-7a-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one (PubChem CID 135028166) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (3R,7aR)-3-tert-butyl-7a-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one.

Molecular Properties

Compound Name(3R,7aR)-3-tert-butyl-7a-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
PubChem CID135028166
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(3R,7aR)-3-tert-butyl-7a-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
SMILESCC(C)[C@@]12CCCN1[C@@H](C(C)(C)C)OC2=O
InChIInChI=1S/C13H23NO2/c1-9(2)13-7-6-8-14(13)10(12(3,4)5)16-11(13)15/h9-10H,6-8H2,1-5H3/t10-,13-/m1/s1
InChIKeyTUAFWGBSPOGITN-ZWNOBZJWSA-N
XLogP2.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.41
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
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 (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
rel-ethyl (2R,7aS)-2-fluorotetrahydro-1H-pyrrolizine-7a(5H)-carboxylate
CID 169184164

Frequently Asked Questions

What is the IUPAC name of (3R,7aR)-3-tert-butyl-7a-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The IUPAC name of (3R,7aR)-3-tert-butyl-7a-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one (CID 135028166) is (3R,7aR)-3-tert-butyl-7a-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one.
What is the SMILES notation for (3R,7aR)-3-tert-butyl-7a-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The canonical SMILES for (3R,7aR)-3-tert-butyl-7a-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one is CC(C)[C@@]12CCCN1[C@@H](C(C)(C)C)OC2=O.
What is the InChIKey of (3R,7aR)-3-tert-butyl-7a-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The InChIKey is TUAFWGBSPOGITN-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H23NO2/c1-9(2)13-7-6-8-14(13)10(12(3,4)5)16-11(13)15/h9-10H,6-8H2,1-5H3/t10-,13-/m1/s1.
What are the key properties of (3R,7aR)-3-tert-butyl-7a-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
(3R,7aR)-3-tert-butyl-7a-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one has a molecular weight of 225.33 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aR)-3-tert-butyl-7a-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one is sourced from PubChem (CID 135028166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).