5-O-tert-butyl 3-O,7-O-dimethyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate

C15H21NO6 — CID 15450601

IUPAC5-O-tert-butyl 3-O,7-O-dimethyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate
SMILESCOC(=O)[C@H]1[C@@H]2[C@H]3[C@H](C(=O)OC)[C@H]3N(C(=O)OC(C)(C)C)[C@H]12
InChIInChI=1S/C15H21NO6/c1-15(2,3)22-14(19)16-10-6(8(10)12(17)20-4)7-9(11(7)16)13(18)21-5/h6-11H,1-5H3/t6-,7-,8-,9-,10-,11-/m0/s1
InChIKeyCDNIPEMRAJDNOA-PPQVSCAHSA-N
MW311.33 g/mol
LogP0.81
Rot. Bonds2

About 5-O-tert-butyl 3-O,7-O-dimethyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate

5-O-tert-butyl 3-O,7-O-dimethyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate (PubChem CID 15450601) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O,7-O-dimethyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O,7-O-dimethyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate
PubChem CID15450601
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name5-O-tert-butyl 3-O,7-O-dimethyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate
SMILESCOC(=O)[C@H]1[C@@H]2[C@H]3[C@H](C(=O)OC)[C@H]3N(C(=O)OC(C)(C)C)[C@H]12
InChIInChI=1S/C15H21NO6/c1-15(2,3)22-14(19)16-10-6(8(10)12(17)20-4)7-9(11(7)16)13(18)21-5/h6-11H,1-5H3/t6-,7-,8-,9-,10-,11-/m0/s1
InChIKeyCDNIPEMRAJDNOA-PPQVSCAHSA-N
XLogP0.81
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-O-tert-butyl 3-O,7-O-dimethyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate with MolForge

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Related Compounds

5-O-tert-butyl 3-O,7-O-diethyl (1R,2R,3R,4R,6R)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate
CID 135069872
tritert-butyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate
CID 139050060
O8-tert-butyl O2-methyl endo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 11000091
Methyl 8-Boc-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 58017201
(1S,5S)-8-Tert-butyl 2-methyl 8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 86695587
tert-butyl 4-[(2S)-2-[(1R)-2-methoxycarbonylcyclopropyl]pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate
CID 134325142
tert-butyl 4-[(2S)-2-(2-methoxycarbonylcyclopropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate
CID 134339226
Tert-butyl 4-[2-(2-methoxycarbonylcyclopropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate
CID 142303166
8-O-tert-butyl 2-O-methyl 3-methyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 155441267
8-(tert-Butyl) 2-methyl (1R,2S,5R)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 10563905
8-O-tert-butyl 2-O-methyl (1R,2R,5R)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 10683415
5-O-tert-butyl 3-O,7-O-dimethyl (1R,2R,3R,4R,6R,7R)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate
CID 10781320

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O,7-O-dimethyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O,7-O-dimethyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate (CID 15450601) is 5-O-tert-butyl 3-O,7-O-dimethyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3-O,7-O-dimethyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O,7-O-dimethyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate is COC(=O)[C@H]1[C@@H]2[C@H]3[C@H](C(=O)OC)[C@H]3N(C(=O)OC(C)(C)C)[C@H]12.
What is the InChIKey of 5-O-tert-butyl 3-O,7-O-dimethyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate?
The InChIKey is CDNIPEMRAJDNOA-PPQVSCAHSA-N. The full InChI is InChI=1S/C15H21NO6/c1-15(2,3)22-14(19)16-10-6(8(10)12(17)20-4)7-9(11(7)16)13(18)21-5/h6-11H,1-5H3/t6-,7-,8-,9-,10-,11-/m0/s1.
What are the key properties of 5-O-tert-butyl 3-O,7-O-dimethyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate?
5-O-tert-butyl 3-O,7-O-dimethyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate has a molecular weight of 311.33 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 3-O,7-O-dimethyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate is sourced from PubChem (CID 15450601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).