tert-butyl N-[(6S,7R,8R,8aS)-7,8-dihydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]carbamate

C12H20N2O6 — CID 11129950

IUPACtert-butyl N-[(6S,7R,8R,8aS)-7,8-dihydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN2C(=O)OC[C@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H20N2O6/c1-12(2,3)20-10(17)13-6-4-14-7(5-19-11(14)18)9(16)8(6)15/h6-9,15-16H,4-5H2,1-3H3,(H,13,17)/t6-,7-,8+,9+/m0/s1
InChIKeyGLRIXBYWTAZKIR-RBXMUDONSA-N
MW288.30 g/mol
LogP-0.56
Rot. Bonds1

About tert-butyl N-[(6S,7R,8R,8aS)-7,8-dihydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]carbamate

tert-butyl N-[(6S,7R,8R,8aS)-7,8-dihydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]carbamate (PubChem CID 11129950) has the molecular formula C12H20N2O6 and a molecular weight of 288.30 g/mol. Its IUPAC name is tert-butyl N-[(6S,7R,8R,8aS)-7,8-dihydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6S,7R,8R,8aS)-7,8-dihydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]carbamate
PubChem CID11129950
Molecular FormulaC12H20N2O6
Molecular Weight288.30 g/mol
Exact Mass288.13
IUPAC Nametert-butyl N-[(6S,7R,8R,8aS)-7,8-dihydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN2C(=O)OC[C@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H20N2O6/c1-12(2,3)20-10(17)13-6-4-14-7(5-19-11(14)18)9(16)8(6)15/h6-9,15-16H,4-5H2,1-3H3,(H,13,17)/t6-,7-,8+,9+/m0/s1
InChIKeyGLRIXBYWTAZKIR-RBXMUDONSA-N
XLogP-0.56
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(6S,7R,8R,8aS)-7,8-dihydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]carbamate 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

tert-butyl N-[(1R,2R,3S,4S)-2,3,4-trihydroxycyclopentyl]carbamate
CID 110144322
tert-butyl N-[(3S)-4-(4-oxopiperidin-1-yl)oxan-3-yl]carbamate
CID 90290949
tert-butyl (1S,2S,8R)-5-oxo-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecane-11-carboxylate
CID 164943366
tert-butyl N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]carbamate
CID 67358967
tert-butyl N-[4-hydroxy-2-(3-oxomorpholin-4-yl)cyclohexyl]carbamate
CID 165498547
tert-butyl N-[(2S,3S,4S)-3,6-dihydroxy-2-methyloxan-4-yl]carbamate
CID 15344114
tert-butyl N-(4-hydroxy-1-methylpyrrolidin-3-yl)carbamate
CID 122463347
tert-butyl N-[(4S)-4-aminooxolan-3-yl]carbamate
CID 146408189
tert-butyl N-[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamate
CID 11514113
tert-butyl N-[(1R,3S,4S,5S,6S)-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]carbamate
CID 10634091
tert-butyl N-[1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]carbamate
CID 146560939
tert-butyl N-[(3R,4R)-4-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]oxolan-3-yl]carbamate
CID 71145361

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6S,7R,8R,8aS)-7,8-dihydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(6S,7R,8R,8aS)-7,8-dihydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]carbamate (CID 11129950) is tert-butyl N-[(6S,7R,8R,8aS)-7,8-dihydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(6S,7R,8R,8aS)-7,8-dihydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(6S,7R,8R,8aS)-7,8-dihydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CN2C(=O)OC[C@H]2[C@@H](O)[C@@H]1O.
What is the InChIKey of tert-butyl N-[(6S,7R,8R,8aS)-7,8-dihydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]carbamate?
The InChIKey is GLRIXBYWTAZKIR-RBXMUDONSA-N. The full InChI is InChI=1S/C12H20N2O6/c1-12(2,3)20-10(17)13-6-4-14-7(5-19-11(14)18)9(16)8(6)15/h6-9,15-16H,4-5H2,1-3H3,(H,13,17)/t6-,7-,8+,9+/m0/s1.
What are the key properties of tert-butyl N-[(6S,7R,8R,8aS)-7,8-dihydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]carbamate?
tert-butyl N-[(6S,7R,8R,8aS)-7,8-dihydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]carbamate has a molecular weight of 288.30 g/mol, XLogP of -0.56, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6S,7R,8R,8aS)-7,8-dihydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]carbamate is sourced from PubChem (CID 11129950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).