2-tert-butyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid

C12H19NO3 — CID 154356929

IUPAC2-tert-butyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
SMILESCC(C)(C)N1CC2CC(=O)CC2C1C(=O)O
InChIInChI=1S/C12H19NO3/c1-12(2,3)13-6-7-4-8(14)5-9(7)10(13)11(15)16/h7,9-10H,4-6H2,1-3H3,(H,15,16)
InChIKeyBGPUIZWKCUZMCK-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.15
Rot. Bonds1

About 2-tert-butyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid

2-tert-butyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 154356929) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-tert-butyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID154356929
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2-tert-butyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
SMILESCC(C)(C)N1CC2CC(=O)CC2C1C(=O)O
InChIInChI=1S/C12H19NO3/c1-12(2,3)13-6-7-4-8(14)5-9(7)10(13)11(15)16/h7,9-10H,4-6H2,1-3H3,(H,15,16)
InChIKeyBGPUIZWKCUZMCK-UHFFFAOYSA-N
XLogP1.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-tert-butyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid (CID 154356929) is 2-tert-butyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-tert-butyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid is CC(C)(C)N1CC2CC(=O)CC2C1C(=O)O.
What is the InChIKey of 2-tert-butyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is BGPUIZWKCUZMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-12(2,3)13-6-7-4-8(14)5-9(7)10(13)11(15)16/h7,9-10H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 2-tert-butyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid?
2-tert-butyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 154356929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).