2-O-tert-butyl 3a-O-methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate

C19H32N2O6 — CID 123240924

IUPAC2-O-tert-butyl 3a-O-methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate
SMILESCOC(=O)C12CC(NC(=O)OC(C)(C)C)CC1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H32N2O6/c1-17(2,3)26-15(23)20-13-8-12-10-21(16(24)27-18(4,5)6)11-19(12,9-13)14(22)25-7/h12-13H,8-11H2,1-7H3,(H,20,23)
InChIKeyRRRIITATFFERLN-UHFFFAOYSA-N
MW384.47 g/mol
LogP2.70
Rot. Bonds2

About 2-O-tert-butyl 3a-O-methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate

2-O-tert-butyl 3a-O-methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate (PubChem CID 123240924) has the molecular formula C19H32N2O6 and a molecular weight of 384.47 g/mol. Its IUPAC name is 2-O-tert-butyl 3a-O-methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3a-O-methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate
PubChem CID123240924
Molecular FormulaC19H32N2O6
Molecular Weight384.47 g/mol
Exact Mass384.23
IUPAC Name2-O-tert-butyl 3a-O-methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate
SMILESCOC(=O)C12CC(NC(=O)OC(C)(C)C)CC1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H32N2O6/c1-17(2,3)26-15(23)20-13-8-12-10-21(16(24)27-18(4,5)6)11-19(12,9-13)14(22)25-7/h12-13H,8-11H2,1-7H3,(H,20,23)
InChIKeyRRRIITATFFERLN-UHFFFAOYSA-N
XLogP2.70
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-O-tert-butyl 3a-O-methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate with MolForge

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Related Compounds

2-O-tert-butyl 6a-O-methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2,6a-dicarboxylate
CID 123447446
2-O-tert-butyl 7a-O-methyl (3aR,7aS)-5-methyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2,7a-dicarboxylate
CID 162394078
3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-1-carboxylic acid
CID 152800151
3-O-tert-butyl 1-O-ethyl (1S,5S)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate
CID 95757536
(1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 167994280
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 97291630
1-O-tert-butyl 3-O-methyl 5-fluoro-3-(trideuteriomethyl)piperidine-1,3-dicarboxylate
CID 177327200
tert-butyl (3aS,6aS)-3a-(cyclopentylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 119044067
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]heptane-1-carboxylic acid
CID 97112153
2-O-tert-butyl 5-O,5-O'-dimethyl 1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5,5-tricarboxylate
CID 14661831
tert-butyl (3aS,5S,6aS)-5-hydroxy-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 146422919
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 171397391

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3a-O-methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3a-O-methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate (CID 123240924) is 2-O-tert-butyl 3a-O-methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3a-O-methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3a-O-methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate is COC(=O)C12CC(NC(=O)OC(C)(C)C)CC1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 2-O-tert-butyl 3a-O-methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate?
The InChIKey is RRRIITATFFERLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O6/c1-17(2,3)26-15(23)20-13-8-12-10-21(16(24)27-18(4,5)6)11-19(12,9-13)14(22)25-7/h12-13H,8-11H2,1-7H3,(H,20,23).
What are the key properties of 2-O-tert-butyl 3a-O-methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate?
2-O-tert-butyl 3a-O-methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate has a molecular weight of 384.47 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3a-O-methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate is sourced from PubChem (CID 123240924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).