2-tert-butyl-3-hydroxy-5-methyl-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[c]pyrrol-1-one

C15H27NO2 — CID 126548743

IUPAC2-tert-butyl-3-hydroxy-5-methyl-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[c]pyrrol-1-one
SMILESCC1CCCCC2C(=O)N(C(C)(C)C)C(O)C2C1
InChIInChI=1S/C15H27NO2/c1-10-7-5-6-8-11-12(9-10)14(18)16(13(11)17)15(2,3)4/h10-12,14,18H,5-9H2,1-4H3
InChIKeyZOBMHGVTVQDOPA-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.78
Rot. Bonds

About 2-tert-butyl-3-hydroxy-5-methyl-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[c]pyrrol-1-one

2-tert-butyl-3-hydroxy-5-methyl-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[c]pyrrol-1-one (PubChem CID 126548743) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 2-tert-butyl-3-hydroxy-5-methyl-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[c]pyrrol-1-one.

Molecular Properties

Compound Name2-tert-butyl-3-hydroxy-5-methyl-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[c]pyrrol-1-one
PubChem CID126548743
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name2-tert-butyl-3-hydroxy-5-methyl-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[c]pyrrol-1-one
SMILESCC1CCCCC2C(=O)N(C(C)(C)C)C(O)C2C1
InChIInChI=1S/C15H27NO2/c1-10-7-5-6-8-11-12(9-10)14(18)16(13(11)17)15(2,3)4/h10-12,14,18H,5-9H2,1-4H3
InChIKeyZOBMHGVTVQDOPA-UHFFFAOYSA-N
XLogP2.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-hydroxy-5-methyl-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[c]pyrrol-1-one?
The IUPAC name of 2-tert-butyl-3-hydroxy-5-methyl-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[c]pyrrol-1-one (CID 126548743) is 2-tert-butyl-3-hydroxy-5-methyl-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[c]pyrrol-1-one.
What is the SMILES notation for 2-tert-butyl-3-hydroxy-5-methyl-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[c]pyrrol-1-one?
The canonical SMILES for 2-tert-butyl-3-hydroxy-5-methyl-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[c]pyrrol-1-one is CC1CCCCC2C(=O)N(C(C)(C)C)C(O)C2C1.
What is the InChIKey of 2-tert-butyl-3-hydroxy-5-methyl-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[c]pyrrol-1-one?
The InChIKey is ZOBMHGVTVQDOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-10-7-5-6-8-11-12(9-10)14(18)16(13(11)17)15(2,3)4/h10-12,14,18H,5-9H2,1-4H3.
What are the key properties of 2-tert-butyl-3-hydroxy-5-methyl-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[c]pyrrol-1-one?
2-tert-butyl-3-hydroxy-5-methyl-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[c]pyrrol-1-one has a molecular weight of 253.39 g/mol, XLogP of 2.78, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-hydroxy-5-methyl-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[c]pyrrol-1-one is sourced from PubChem (CID 126548743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).