tert-butyl (3aR,4R,7S,7aR)-7-acetyloxy-2,2-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate

C21H36N2O8 — CID 10252891

IUPACtert-butyl (3aR,4R,7S,7aR)-7-acetyloxy-2,2-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCC(=O)O[C@H]1CN(C(=O)OC(C)(C)C)[C@H](CNC(=O)OC(C)(C)C)[C@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C21H36N2O8/c1-12(24)27-14-11-23(18(26)31-20(5,6)7)13(10-22-17(25)30-19(2,3)4)15-16(14)29-21(8,9)28-15/h13-16H,10-11H2,1-9H3,(H,22,25)/t13-,14+,15-,16-/m1/s1
InChIKeyPWGIPOTUOHOLIV-QKPAOTATSA-N
MW444.53 g/mol
LogP2.58
Rot. Bonds3

About tert-butyl (3aR,4R,7S,7aR)-7-acetyloxy-2,2-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate

tert-butyl (3aR,4R,7S,7aR)-7-acetyloxy-2,2-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (PubChem CID 10252891) has the molecular formula C21H36N2O8 and a molecular weight of 444.53 g/mol. Its IUPAC name is tert-butyl (3aR,4R,7S,7aR)-7-acetyloxy-2,2-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,4R,7S,7aR)-7-acetyloxy-2,2-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
PubChem CID10252891
Molecular FormulaC21H36N2O8
Molecular Weight444.53 g/mol
Exact Mass444.25
IUPAC Nametert-butyl (3aR,4R,7S,7aR)-7-acetyloxy-2,2-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCC(=O)O[C@H]1CN(C(=O)OC(C)(C)C)[C@H](CNC(=O)OC(C)(C)C)[C@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C21H36N2O8/c1-12(24)27-14-11-23(18(26)31-20(5,6)7)13(10-22-17(25)30-19(2,3)4)15-16(14)29-21(8,9)28-15/h13-16H,10-11H2,1-9H3,(H,22,25)/t13-,14+,15-,16-/m1/s1
InChIKeyPWGIPOTUOHOLIV-QKPAOTATSA-N
XLogP2.58
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (3aR,4R,7S,7aR)-7-acetyloxy-2,2-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate with MolForge

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Related Compounds

tert-butyl 4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 68993766
tert-butyl (2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate
CID 10923727
tert-butyl (3R,4R)-3,4-diacetyloxy-2-ethenylpyrrolidine-1-carboxylate
CID 132546259
tert-butyl (3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 11337024
[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2,2-dimethylpropanoate
CID 10499596
tert-butyl (3aR,4R,6aS)-4-[[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11351841
tert-butyl (2R,5R)-5-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate
CID 134827916
tert-butyl (2S,3R)-3-ethoxy-2-methylazetidine-1-carboxylate
CID 178127390
[(3aR,5S,6R,6aR)-5-[(1R)-1-dimethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 11826528
1-O-tert-butyl 2-O-methyl 3-acetyloxypiperidine-1,2-dicarboxylate
CID 139572753
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl (1R,2R,5S)-2-ethyl-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 88949893

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,4R,7S,7aR)-7-acetyloxy-2,2-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl (3aR,4R,7S,7aR)-7-acetyloxy-2,2-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (CID 10252891) is tert-butyl (3aR,4R,7S,7aR)-7-acetyloxy-2,2-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl (3aR,4R,7S,7aR)-7-acetyloxy-2,2-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,4R,7S,7aR)-7-acetyloxy-2,2-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is CC(=O)O[C@H]1CN(C(=O)OC(C)(C)C)[C@H](CNC(=O)OC(C)(C)C)[C@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of tert-butyl (3aR,4R,7S,7aR)-7-acetyloxy-2,2-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is PWGIPOTUOHOLIV-QKPAOTATSA-N. The full InChI is InChI=1S/C21H36N2O8/c1-12(24)27-14-11-23(18(26)31-20(5,6)7)13(10-22-17(25)30-19(2,3)4)15-16(14)29-21(8,9)28-15/h13-16H,10-11H2,1-9H3,(H,22,25)/t13-,14+,15-,16-/m1/s1.
What are the key properties of tert-butyl (3aR,4R,7S,7aR)-7-acetyloxy-2,2-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
tert-butyl (3aR,4R,7S,7aR)-7-acetyloxy-2,2-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4R,7S,7aR)-7-acetyloxy-2,2-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 10252891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).