N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide

C17H30N2O2 — CID 102893219

IUPACN-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
SMILESCC1(C)CCC(O)(CNC(=O)C2NCC3CCCC32)CC1
InChIInChI=1S/C17H30N2O2/c1-16(2)6-8-17(21,9-7-16)11-19-15(20)14-13-5-3-4-12(13)10-18-14/h12-14,18,21H,3-11H2,1-2H3,(H,19,20)
InChIKeyIQOHCYJRFHVFAB-UHFFFAOYSA-N
MW294.44 g/mol
LogP1.82
Rot. Bonds3

About N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide

N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide (PubChem CID 102893219) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
PubChem CID102893219
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC NameN-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
SMILESCC1(C)CCC(O)(CNC(=O)C2NCC3CCCC32)CC1
InChIInChI=1S/C17H30N2O2/c1-16(2)6-8-17(21,9-7-16)11-19-15(20)14-13-5-3-4-12(13)10-18-14/h12-14,18,21H,3-11H2,1-2H3,(H,19,20)
InChIKeyIQOHCYJRFHVFAB-UHFFFAOYSA-N
XLogP1.82
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide (CID 102893219) is N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide is CC1(C)CCC(O)(CNC(=O)C2NCC3CCCC32)CC1.
What is the InChIKey of N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is IQOHCYJRFHVFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-16(2)6-8-17(21,9-7-16)11-19-15(20)14-13-5-3-4-12(13)10-18-14/h12-14,18,21H,3-11H2,1-2H3,(H,19,20).
What are the key properties of N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 294.44 g/mol, XLogP of 1.82, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 102893219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).