tert-butyl 5-oxo-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate

C12H17NO3 — CID 11253064

IUPACtert-butyl 5-oxo-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2=CC(=O)CC2C1
InChIInChI=1S/C12H17NO3/c1-12(2,3)16-11(15)13-6-8-4-10(14)5-9(8)7-13/h4,9H,5-7H2,1-3H3
InChIKeyWCOQHCYSCIMEEM-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.75
Rot. Bonds

About tert-butyl 5-oxo-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate

tert-butyl 5-oxo-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate (PubChem CID 11253064) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is tert-butyl 5-oxo-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-oxo-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate
PubChem CID11253064
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Nametert-butyl 5-oxo-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2=CC(=O)CC2C1
InChIInChI=1S/C12H17NO3/c1-12(2,3)16-11(15)13-6-8-4-10(14)5-9(8)7-13/h4,9H,5-7H2,1-3H3
InChIKeyWCOQHCYSCIMEEM-UHFFFAOYSA-N
XLogP1.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-oxo-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 5-oxo-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate (CID 11253064) is tert-butyl 5-oxo-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-oxo-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 5-oxo-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1CC2=CC(=O)CC2C1.
What is the InChIKey of tert-butyl 5-oxo-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is WCOQHCYSCIMEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-12(2,3)16-11(15)13-6-8-4-10(14)5-9(8)7-13/h4,9H,5-7H2,1-3H3.
What are the key properties of tert-butyl 5-oxo-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate?
tert-butyl 5-oxo-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 223.27 g/mol, XLogP of 1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-oxo-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 11253064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).