(3aR,6aS)-3-tert-butyl-6a-methyl-1,2,3,3a,4,6-hexahydrocyclopenta[c]pyrrol-5-one

C12H21NO — CID 172800035

IUPAC(3aR,6aS)-3-tert-butyl-6a-methyl-1,2,3,3a,4,6-hexahydrocyclopenta[c]pyrrol-5-one
SMILESCC(C)(C)C1NC[C@@]2(C)CC(=O)C[C@@H]12
InChIInChI=1S/C12H21NO/c1-11(2,3)10-9-5-8(14)6-12(9,4)7-13-10/h9-10,13H,5-7H2,1-4H3/t9-,10?,12+/m0/s1
InChIKeyQSUXEPGBSRQMDF-VXFCFVAISA-N
MW195.31 g/mol
LogP1.99
Rot. Bonds

About (3aR,6aS)-3-tert-butyl-6a-methyl-1,2,3,3a,4,6-hexahydrocyclopenta[c]pyrrol-5-one

(3aR,6aS)-3-tert-butyl-6a-methyl-1,2,3,3a,4,6-hexahydrocyclopenta[c]pyrrol-5-one (PubChem CID 172800035) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (3aR,6aS)-3-tert-butyl-6a-methyl-1,2,3,3a,4,6-hexahydrocyclopenta[c]pyrrol-5-one.

Molecular Properties

Compound Name(3aR,6aS)-3-tert-butyl-6a-methyl-1,2,3,3a,4,6-hexahydrocyclopenta[c]pyrrol-5-one
PubChem CID172800035
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(3aR,6aS)-3-tert-butyl-6a-methyl-1,2,3,3a,4,6-hexahydrocyclopenta[c]pyrrol-5-one
SMILESCC(C)(C)C1NC[C@@]2(C)CC(=O)C[C@@H]12
InChIInChI=1S/C12H21NO/c1-11(2,3)10-9-5-8(14)6-12(9,4)7-13-10/h9-10,13H,5-7H2,1-4H3/t9-,10?,12+/m0/s1
InChIKeyQSUXEPGBSRQMDF-VXFCFVAISA-N
XLogP1.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-tert-butyl-6a-methyl-1,2,3,3a,4,6-hexahydrocyclopenta[c]pyrrol-5-one?
The IUPAC name of (3aR,6aS)-3-tert-butyl-6a-methyl-1,2,3,3a,4,6-hexahydrocyclopenta[c]pyrrol-5-one (CID 172800035) is (3aR,6aS)-3-tert-butyl-6a-methyl-1,2,3,3a,4,6-hexahydrocyclopenta[c]pyrrol-5-one.
What is the SMILES notation for (3aR,6aS)-3-tert-butyl-6a-methyl-1,2,3,3a,4,6-hexahydrocyclopenta[c]pyrrol-5-one?
The canonical SMILES for (3aR,6aS)-3-tert-butyl-6a-methyl-1,2,3,3a,4,6-hexahydrocyclopenta[c]pyrrol-5-one is CC(C)(C)C1NC[C@@]2(C)CC(=O)C[C@@H]12.
What is the InChIKey of (3aR,6aS)-3-tert-butyl-6a-methyl-1,2,3,3a,4,6-hexahydrocyclopenta[c]pyrrol-5-one?
The InChIKey is QSUXEPGBSRQMDF-VXFCFVAISA-N. The full InChI is InChI=1S/C12H21NO/c1-11(2,3)10-9-5-8(14)6-12(9,4)7-13-10/h9-10,13H,5-7H2,1-4H3/t9-,10?,12+/m0/s1.
What are the key properties of (3aR,6aS)-3-tert-butyl-6a-methyl-1,2,3,3a,4,6-hexahydrocyclopenta[c]pyrrol-5-one?
(3aR,6aS)-3-tert-butyl-6a-methyl-1,2,3,3a,4,6-hexahydrocyclopenta[c]pyrrol-5-one has a molecular weight of 195.31 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 (3aR,6aS)-3-tert-butyl-6a-methyl-1,2,3,3a,4,6-hexahydrocyclopenta[c]pyrrol-5-one is sourced from PubChem (CID 172800035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).