(1R,3R,7R,7aS)-3-tert-butyl-7-hydroxy-1-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

C11H19NO3 — CID 135029737

IUPAC(1R,3R,7R,7aS)-3-tert-butyl-7-hydroxy-1-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC[C@H]1O[C@H](C(C)(C)C)N2C(=O)C[C@@H](O)[C@@H]12
InChIInChI=1S/C11H19NO3/c1-6-9-7(13)5-8(14)12(9)10(15-6)11(2,3)4/h6-7,9-10,13H,5H2,1-4H3/t6-,7-,9-,10-/m1/s1
InChIKeyGZALEAAPKBBXRB-KHUVANEUSA-N
MW213.28 g/mol
LogP0.74
Rot. Bonds

About (1R,3R,7R,7aS)-3-tert-butyl-7-hydroxy-1-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

(1R,3R,7R,7aS)-3-tert-butyl-7-hydroxy-1-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 135029737) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is (1R,3R,7R,7aS)-3-tert-butyl-7-hydroxy-1-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(1R,3R,7R,7aS)-3-tert-butyl-7-hydroxy-1-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID135029737
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name(1R,3R,7R,7aS)-3-tert-butyl-7-hydroxy-1-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC[C@H]1O[C@H](C(C)(C)C)N2C(=O)C[C@@H](O)[C@@H]12
InChIInChI=1S/C11H19NO3/c1-6-9-7(13)5-8(14)12(9)10(15-6)11(2,3)4/h6-7,9-10,13H,5H2,1-4H3/t6-,7-,9-,10-/m1/s1
InChIKeyGZALEAAPKBBXRB-KHUVANEUSA-N
XLogP0.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,3R,7R,7aS)-3-tert-butyl-7-hydroxy-1-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one with MolForge

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Related Compounds

(1R,3R,7aR)-3-tert-butyl-1-methyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 23651090
methyl (1R,3R,7S,7aS)-3-tert-butyl-7-hydroxy-1-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 135029445
(3R,7S,7aR)-3-tert-butyl-7-hydroxy-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 135029506
(3R,7R,7aR)-3-tert-butyl-7-hydroxy-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 135029736
(1S,3R,7aR)-3-tert-butyl-1-methyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 135030081
(1S,7R,8S)-1,7-dihydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 10558872
(3R,7S,7aR)-3-tert-butyl-7-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 10880204
(3R,7R,7aR)-3-tert-butyl-7-hydroxy-7a-(hydroxymethyl)-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 11085571
(3R,6S,7aS)-6-hydroxy-3-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 15468744
(3R,6R,7aS)-6-hydroxy-3-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 15468745
(7S,7aR)-3,3-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 16101598
(1S,6R,7S,7aS)-7-hydroxy-6-methyl-1-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 71776355

Frequently Asked Questions

What is the IUPAC name of (1R,3R,7R,7aS)-3-tert-butyl-7-hydroxy-1-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (1R,3R,7R,7aS)-3-tert-butyl-7-hydroxy-1-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 135029737) is (1R,3R,7R,7aS)-3-tert-butyl-7-hydroxy-1-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (1R,3R,7R,7aS)-3-tert-butyl-7-hydroxy-1-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (1R,3R,7R,7aS)-3-tert-butyl-7-hydroxy-1-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is C[C@H]1O[C@H](C(C)(C)C)N2C(=O)C[C@@H](O)[C@@H]12.
What is the InChIKey of (1R,3R,7R,7aS)-3-tert-butyl-7-hydroxy-1-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is GZALEAAPKBBXRB-KHUVANEUSA-N. The full InChI is InChI=1S/C11H19NO3/c1-6-9-7(13)5-8(14)12(9)10(15-6)11(2,3)4/h6-7,9-10,13H,5H2,1-4H3/t6-,7-,9-,10-/m1/s1.
What are the key properties of (1R,3R,7R,7aS)-3-tert-butyl-7-hydroxy-1-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
(1R,3R,7R,7aS)-3-tert-butyl-7-hydroxy-1-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 213.28 g/mol, XLogP of 0.74, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,7R,7aS)-3-tert-butyl-7-hydroxy-1-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 135029737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).