2-O-tert-butyl 5-O,5-O'-dimethyl 1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5,5-tricarboxylate

C16H25NO6 — CID 14661831

IUPAC2-O-tert-butyl 5-O,5-O'-dimethyl 1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5,5-tricarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2CN(C(=O)OC(C)(C)C)CC2C1
InChIInChI=1S/C16H25NO6/c1-15(2,3)23-14(20)17-8-10-6-16(12(18)21-4,13(19)22-5)7-11(10)9-17/h10-11H,6-9H2,1-5H3
InChIKeyDNXIMDXKROAOSL-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.60
Rot. Bonds2

About 2-O-tert-butyl 5-O,5-O'-dimethyl 1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5,5-tricarboxylate

2-O-tert-butyl 5-O,5-O'-dimethyl 1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5,5-tricarboxylate (PubChem CID 14661831) has the molecular formula C16H25NO6 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-O-tert-butyl 5-O,5-O'-dimethyl 1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5,5-tricarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 5-O,5-O'-dimethyl 1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5,5-tricarboxylate
PubChem CID14661831
Molecular FormulaC16H25NO6
Molecular Weight327.38 g/mol
Exact Mass327.17
IUPAC Name2-O-tert-butyl 5-O,5-O'-dimethyl 1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5,5-tricarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2CN(C(=O)OC(C)(C)C)CC2C1
InChIInChI=1S/C16H25NO6/c1-15(2,3)23-14(20)17-8-10-6-16(12(18)21-4,13(19)22-5)7-11(10)9-17/h10-11H,6-9H2,1-5H3
InChIKeyDNXIMDXKROAOSL-UHFFFAOYSA-N
XLogP1.60
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-O-tert-butyl 5-O,5-O'-dimethyl 1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5,5-tricarboxylate 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 5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 90224767
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 7-fluoro-9-hydroxy-7-methyl-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 115050803
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl 3'-formylspiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclobutane]-2-carboxylate
CID 23565404
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
4-O-tert-butyl 8-O-methyl (1S,2S,6S,8R)-4,10-diazatricyclo[6.3.0.02,6]undecane-4,8-dicarboxylate
CID 139035293
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 58338096
tert-butyl (3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 6558904
tert-butyl 5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 22594656

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 5-O,5-O'-dimethyl 1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5,5-tricarboxylate?
The IUPAC name of 2-O-tert-butyl 5-O,5-O'-dimethyl 1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5,5-tricarboxylate (CID 14661831) is 2-O-tert-butyl 5-O,5-O'-dimethyl 1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5,5-tricarboxylate.
What is the SMILES notation for 2-O-tert-butyl 5-O,5-O'-dimethyl 1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5,5-tricarboxylate?
The canonical SMILES for 2-O-tert-butyl 5-O,5-O'-dimethyl 1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5,5-tricarboxylate is COC(=O)C1(C(=O)OC)CC2CN(C(=O)OC(C)(C)C)CC2C1.
What is the InChIKey of 2-O-tert-butyl 5-O,5-O'-dimethyl 1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5,5-tricarboxylate?
The InChIKey is DNXIMDXKROAOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO6/c1-15(2,3)23-14(20)17-8-10-6-16(12(18)21-4,13(19)22-5)7-11(10)9-17/h10-11H,6-9H2,1-5H3.
What are the key properties of 2-O-tert-butyl 5-O,5-O'-dimethyl 1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5,5-tricarboxylate?
2-O-tert-butyl 5-O,5-O'-dimethyl 1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5,5-tricarboxylate has a molecular weight of 327.38 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 5-O,5-O'-dimethyl 1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5,5-tricarboxylate is sourced from PubChem (CID 14661831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).