methyl (3R,6S,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

C13H21NO6 — CID 10565202

IUPACmethyl (3R,6S,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)[C@@](C)(O)[C@@H]2O
InChIInChI=1S/C13H21NO6/c1-11(2,3)9-14-8(16)12(4,18)7(15)13(14,6-20-9)10(17)19-5/h7,9,15,18H,6H2,1-5H3/t7-,9+,12-,13+/m0/s1
InChIKeyOKWLQUOLFHZBFV-UWIAMKHRSA-N
MW287.31 g/mol
LogP-0.75
Rot. Bonds1

About methyl (3R,6S,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

methyl (3R,6S,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (PubChem CID 10565202) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is methyl (3R,6S,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6S,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
PubChem CID10565202
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Namemethyl (3R,6S,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)[C@@](C)(O)[C@@H]2O
InChIInChI=1S/C13H21NO6/c1-11(2,3)9-14-8(16)12(4,18)7(15)13(14,6-20-9)10(17)19-5/h7,9,15,18H,6H2,1-5H3/t7-,9+,12-,13+/m0/s1
InChIKeyOKWLQUOLFHZBFV-UWIAMKHRSA-N
XLogP-0.75
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (3R,6S,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate 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 (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-6-(hydroxymethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46704327
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
methyl (7aR)-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 70026292
methyl (1S,2S,6R,9S)-9-tert-butyl-4-hydroxy-2-methyl-7-oxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 59560685
methyl (3R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11346231
methyl (3R,6R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-6-prop-2-enyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 25105083
methyl (3R,6S,7S,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 58995134
methyl (3R,7S,7aR)-7-(6-bromohex-1-ynyl)-3-tert-butyl-7-hydroxy-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46884767
methyl 2-[(2R,4R)-2-tert-butyl-3-(2-methoxy-2-oxoethyl)-4-methyl-1,3-oxazolidin-4-yl]acetate
CID 70997189
6-O-benzyl 7a-O-methyl (3S,6R,7aR)-6-benzyl-3-tert-butyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate
CID 10874277
methyl (2R,4R)-3-benzyl-2-tert-butyl-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-oxazolidine-4-carboxylate
CID 10926140
3-O-tert-butyl 4-O-methyl (2R,4R)-2-tert-butyl-4-[(1R)-1-hydroxy-2,2-dimethylpropyl]-1,3-oxazolidine-3,4-dicarboxylate
CID 101345555

Frequently Asked Questions

What is the IUPAC name of methyl (3R,6S,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The IUPAC name of methyl (3R,6S,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (CID 10565202) is methyl (3R,6S,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.
What is the SMILES notation for methyl (3R,6S,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The canonical SMILES for methyl (3R,6S,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is COC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)[C@@](C)(O)[C@@H]2O.
What is the InChIKey of methyl (3R,6S,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The InChIKey is OKWLQUOLFHZBFV-UWIAMKHRSA-N. The full InChI is InChI=1S/C13H21NO6/c1-11(2,3)9-14-8(16)12(4,18)7(15)13(14,6-20-9)10(17)19-5/h7,9,15,18H,6H2,1-5H3/t7-,9+,12-,13+/m0/s1.
What are the key properties of methyl (3R,6S,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
methyl (3R,6S,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate has a molecular weight of 287.31 g/mol, XLogP of -0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6S,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is sourced from PubChem (CID 10565202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).