[3-tert-butyl-7a-(2-hydroxypropan-2-yl)-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl] 3-hydroxy-3-methylbutanoate

C18H31NO6 — CID 548165

IUPAC[3-tert-butyl-7a-(2-hydroxypropan-2-yl)-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl] 3-hydroxy-3-methylbutanoate
SMILESCC(C)(O)CC(=O)OC1CN2C(C(C)(C)C)OC(=O)C2(C(C)(C)O)C1
InChIInChI=1S/C18H31NO6/c1-15(2,3)13-19-10-11(24-12(20)9-16(4,5)22)8-18(19,14(21)25-13)17(6,7)23/h11,13,22-23H,8-10H2,1-7H3
InChIKeyVBEJQAMJWPUOTR-UHFFFAOYSA-N
MW357.45 g/mol
LogP1.20
Rot. Bonds4

About [3-tert-butyl-7a-(2-hydroxypropan-2-yl)-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl] 3-hydroxy-3-methylbutanoate

[3-tert-butyl-7a-(2-hydroxypropan-2-yl)-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl] 3-hydroxy-3-methylbutanoate (PubChem CID 548165) has the molecular formula C18H31NO6 and a molecular weight of 357.45 g/mol. Its IUPAC name is [3-tert-butyl-7a-(2-hydroxypropan-2-yl)-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl] 3-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Name[3-tert-butyl-7a-(2-hydroxypropan-2-yl)-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl] 3-hydroxy-3-methylbutanoate
PubChem CID548165
Molecular FormulaC18H31NO6
Molecular Weight357.45 g/mol
Exact Mass357.22
IUPAC Name[3-tert-butyl-7a-(2-hydroxypropan-2-yl)-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl] 3-hydroxy-3-methylbutanoate
SMILESCC(C)(O)CC(=O)OC1CN2C(C(C)(C)C)OC(=O)C2(C(C)(C)O)C1
InChIInChI=1S/C18H31NO6/c1-15(2,3)13-19-10-11(24-12(20)9-16(4,5)22)8-18(19,14(21)25-13)17(6,7)23/h11,13,22-23H,8-10H2,1-7H3
InChIKeyVBEJQAMJWPUOTR-UHFFFAOYSA-N
XLogP1.20
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [3-tert-butyl-7a-(2-hydroxypropan-2-yl)-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl] 3-hydroxy-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (1R,3R,6S,7R,7aR)-3-tert-butyl-7-hydroxy-1,6,7-trimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 23651092
(3R,7aR)-3-tert-butyl-7a-(2-hydroxypropan-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
CID 135028029
methyl (1R,3R,7R,7aR)-3-tert-butyl-7-hydroxy-7-(methoxymethyl)-1-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 168339364
methyl (1R,3R,6S,7R,7aR)-3-tert-butyl-7-hydroxy-7-(methoxymethyl)-1,6-dimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 168339367
3-tert-Butyl-7a-methyl-1-oxotetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl propionate
CID 573526
3-t-Butyl-7a-(1-hydroxy-1-methyl-ethyl)-tetrahydropyrrolo[1,2-c]oxazol-1(3H)-one
CID 597694
(7aR)-3-tert-butyl-7a-(hydroxymethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
CID 163846030
Ethyl 2-hydroxy-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 168864410
Methyl 1,2-dihydroxy-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 170356863
methyl (3R,7R,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11021996
methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11747674
methyl (1R,3R,7R,7aR)-3-tert-butyl-7-hydroxy-1,7-dimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 23651091

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-7a-(2-hydroxypropan-2-yl)-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl] 3-hydroxy-3-methylbutanoate?
The IUPAC name of [3-tert-butyl-7a-(2-hydroxypropan-2-yl)-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl] 3-hydroxy-3-methylbutanoate (CID 548165) is [3-tert-butyl-7a-(2-hydroxypropan-2-yl)-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl] 3-hydroxy-3-methylbutanoate.
What is the SMILES notation for [3-tert-butyl-7a-(2-hydroxypropan-2-yl)-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl] 3-hydroxy-3-methylbutanoate?
The canonical SMILES for [3-tert-butyl-7a-(2-hydroxypropan-2-yl)-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl] 3-hydroxy-3-methylbutanoate is CC(C)(O)CC(=O)OC1CN2C(C(C)(C)C)OC(=O)C2(C(C)(C)O)C1.
What is the InChIKey of [3-tert-butyl-7a-(2-hydroxypropan-2-yl)-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl] 3-hydroxy-3-methylbutanoate?
The InChIKey is VBEJQAMJWPUOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO6/c1-15(2,3)13-19-10-11(24-12(20)9-16(4,5)22)8-18(19,14(21)25-13)17(6,7)23/h11,13,22-23H,8-10H2,1-7H3.
What are the key properties of [3-tert-butyl-7a-(2-hydroxypropan-2-yl)-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl] 3-hydroxy-3-methylbutanoate?
[3-tert-butyl-7a-(2-hydroxypropan-2-yl)-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl] 3-hydroxy-3-methylbutanoate has a molecular weight of 357.45 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-7a-(2-hydroxypropan-2-yl)-1-oxo-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl] 3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 548165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).