4-tert-butyl-2-[(2-ethylpyrrolidin-1-yl)methyl]cyclohexan-1-one

C17H31NO — CID 62609594

IUPAC4-tert-butyl-2-[(2-ethylpyrrolidin-1-yl)methyl]cyclohexan-1-one
SMILESCCC1CCCN1CC1CC(C(C)(C)C)CCC1=O
InChIInChI=1S/C17H31NO/c1-5-15-7-6-10-18(15)12-13-11-14(17(2,3)4)8-9-16(13)19/h13-15H,5-12H2,1-4H3
InChIKeyVECKKWXBDXSIAH-UHFFFAOYSA-N
MW265.44 g/mol
LogP3.89
Rot. Bonds3

About 4-tert-butyl-2-[(2-ethylpyrrolidin-1-yl)methyl]cyclohexan-1-one

4-tert-butyl-2-[(2-ethylpyrrolidin-1-yl)methyl]cyclohexan-1-one (PubChem CID 62609594) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is 4-tert-butyl-2-[(2-ethylpyrrolidin-1-yl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-tert-butyl-2-[(2-ethylpyrrolidin-1-yl)methyl]cyclohexan-1-one
PubChem CID62609594
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name4-tert-butyl-2-[(2-ethylpyrrolidin-1-yl)methyl]cyclohexan-1-one
SMILESCCC1CCCN1CC1CC(C(C)(C)C)CCC1=O
InChIInChI=1S/C17H31NO/c1-5-15-7-6-10-18(15)12-13-11-14(17(2,3)4)8-9-16(13)19/h13-15H,5-12H2,1-4H3
InChIKeyVECKKWXBDXSIAH-UHFFFAOYSA-N
XLogP3.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(2-ethylpyrrolidin-1-yl)methyl]cyclohexan-1-one?
The IUPAC name of 4-tert-butyl-2-[(2-ethylpyrrolidin-1-yl)methyl]cyclohexan-1-one (CID 62609594) is 4-tert-butyl-2-[(2-ethylpyrrolidin-1-yl)methyl]cyclohexan-1-one.
What is the SMILES notation for 4-tert-butyl-2-[(2-ethylpyrrolidin-1-yl)methyl]cyclohexan-1-one?
The canonical SMILES for 4-tert-butyl-2-[(2-ethylpyrrolidin-1-yl)methyl]cyclohexan-1-one is CCC1CCCN1CC1CC(C(C)(C)C)CCC1=O.
What is the InChIKey of 4-tert-butyl-2-[(2-ethylpyrrolidin-1-yl)methyl]cyclohexan-1-one?
The InChIKey is VECKKWXBDXSIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO/c1-5-15-7-6-10-18(15)12-13-11-14(17(2,3)4)8-9-16(13)19/h13-15H,5-12H2,1-4H3.
What are the key properties of 4-tert-butyl-2-[(2-ethylpyrrolidin-1-yl)methyl]cyclohexan-1-one?
4-tert-butyl-2-[(2-ethylpyrrolidin-1-yl)methyl]cyclohexan-1-one has a molecular weight of 265.44 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(2-ethylpyrrolidin-1-yl)methyl]cyclohexan-1-one is sourced from PubChem (CID 62609594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).