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

C12H19NO3 — CID 66669431

IUPAC(3aS,6aR)-3-tert-butyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid
SMILESCC(C)(C)C1[C@H]2CC(=O)C[C@H]2CN1C(=O)O
InChIInChI=1S/C12H19NO3/c1-12(2,3)10-9-5-8(14)4-7(9)6-13(10)11(15)16/h7,9-10H,4-6H2,1-3H3,(H,15,16)/t7-,9-,10?/m0/s1
InChIKeyXSEMARCLUCFBCO-OKKRDJTBSA-N
MW225.29 g/mol
LogP1.99
Rot. Bonds

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

(3aS,6aR)-3-tert-butyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid (PubChem CID 66669431) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (3aS,6aR)-3-tert-butyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-3-tert-butyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid
PubChem CID66669431
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(3aS,6aR)-3-tert-butyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid
SMILESCC(C)(C)C1[C@H]2CC(=O)C[C@H]2CN1C(=O)O
InChIInChI=1S/C12H19NO3/c1-12(2,3)10-9-5-8(14)4-7(9)6-13(10)11(15)16/h7,9-10H,4-6H2,1-3H3,(H,15,16)/t7-,9-,10?/m0/s1
InChIKeyXSEMARCLUCFBCO-OKKRDJTBSA-N
XLogP1.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-tert-butyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid?
The IUPAC name of (3aS,6aR)-3-tert-butyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid (CID 66669431) is (3aS,6aR)-3-tert-butyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-3-tert-butyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid?
The canonical SMILES for (3aS,6aR)-3-tert-butyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid is CC(C)(C)C1[C@H]2CC(=O)C[C@H]2CN1C(=O)O.
What is the InChIKey of (3aS,6aR)-3-tert-butyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid?
The InChIKey is XSEMARCLUCFBCO-OKKRDJTBSA-N. The full InChI is InChI=1S/C12H19NO3/c1-12(2,3)10-9-5-8(14)4-7(9)6-13(10)11(15)16/h7,9-10H,4-6H2,1-3H3,(H,15,16)/t7-,9-,10?/m0/s1.
What are the key properties of (3aS,6aR)-3-tert-butyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid?
(3aS,6aR)-3-tert-butyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 1.99, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-tert-butyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid is sourced from PubChem (CID 66669431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).