2-O-tert-butyl 5-O-formyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,5-dicarboxylate

C14H19NO5 — CID 91175906

IUPAC2-O-tert-butyl 5-O-formyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC2C=C(C(=O)OC=O)CC2C1
InChIInChI=1S/C14H19NO5/c1-14(2,3)20-13(18)15-6-10-4-9(5-11(10)7-15)12(17)19-8-16/h4,8,10-11H,5-7H2,1-3H3
InChIKeyUXZRJJQYUXYEOI-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.50
Rot. Bonds2

About 2-O-tert-butyl 5-O-formyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,5-dicarboxylate

2-O-tert-butyl 5-O-formyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,5-dicarboxylate (PubChem CID 91175906) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-O-tert-butyl 5-O-formyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 5-O-formyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,5-dicarboxylate
PubChem CID91175906
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name2-O-tert-butyl 5-O-formyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC2C=C(C(=O)OC=O)CC2C1
InChIInChI=1S/C14H19NO5/c1-14(2,3)20-13(18)15-6-10-4-9(5-11(10)7-15)12(17)19-8-16/h4,8,10-11H,5-7H2,1-3H3
InChIKeyUXZRJJQYUXYEOI-UHFFFAOYSA-N
XLogP1.50
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-O-tert-butyl 5-O-formyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,5-dicarboxylate with MolForge

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Related Compounds

tert-butyl 5-amino-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;hydrochloride
CID 138376500
tert-butyl 5-(trifluoromethylsulfonyloxy)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 89303915
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 90062406
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
tert-butyl 5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 57042903
tert-butyl 5-thiophen-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane
CID 157154723
tert-butyl 3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium-5-carboxylate
CID 173132204
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 19955570
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl 5-iodo-6-(trifluoromethyl)-1,3,3a,7a-tetrahydroisoindole-2-carboxylate
CID 146967305

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 5-O-formyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,5-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 5-O-formyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,5-dicarboxylate (CID 91175906) is 2-O-tert-butyl 5-O-formyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,5-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 5-O-formyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,5-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 5-O-formyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,5-dicarboxylate is CC(C)(C)OC(=O)N1CC2C=C(C(=O)OC=O)CC2C1.
What is the InChIKey of 2-O-tert-butyl 5-O-formyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,5-dicarboxylate?
The InChIKey is UXZRJJQYUXYEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-14(2,3)20-13(18)15-6-10-4-9(5-11(10)7-15)12(17)19-8-16/h4,8,10-11H,5-7H2,1-3H3.
What are the key properties of 2-O-tert-butyl 5-O-formyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,5-dicarboxylate?
2-O-tert-butyl 5-O-formyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,5-dicarboxylate has a molecular weight of 281.31 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 5-O-formyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 91175906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).