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

C16H29NO — CID 62609758

IUPAC4-tert-butyl-2-[(2-methylpyrrolidin-1-yl)methyl]cyclohexan-1-one
SMILESCC1CCCN1CC1CC(C(C)(C)C)CCC1=O
InChIInChI=1S/C16H29NO/c1-12-6-5-9-17(12)11-13-10-14(16(2,3)4)7-8-15(13)18/h12-14H,5-11H2,1-4H3
InChIKeyZKYYVXKBLWWNTC-UHFFFAOYSA-N
MW251.41 g/mol
LogP3.50
Rot. Bonds2

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

4-tert-butyl-2-[(2-methylpyrrolidin-1-yl)methyl]cyclohexan-1-one (PubChem CID 62609758) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 4-tert-butyl-2-[(2-methylpyrrolidin-1-yl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-tert-butyl-2-[(2-methylpyrrolidin-1-yl)methyl]cyclohexan-1-one
PubChem CID62609758
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name4-tert-butyl-2-[(2-methylpyrrolidin-1-yl)methyl]cyclohexan-1-one
SMILESCC1CCCN1CC1CC(C(C)(C)C)CCC1=O
InChIInChI=1S/C16H29NO/c1-12-6-5-9-17(12)11-13-10-14(16(2,3)4)7-8-15(13)18/h12-14H,5-11H2,1-4H3
InChIKeyZKYYVXKBLWWNTC-UHFFFAOYSA-N
XLogP3.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.50
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-methylpyrrolidin-1-yl)methyl]cyclohexan-1-one?
The IUPAC name of 4-tert-butyl-2-[(2-methylpyrrolidin-1-yl)methyl]cyclohexan-1-one (CID 62609758) is 4-tert-butyl-2-[(2-methylpyrrolidin-1-yl)methyl]cyclohexan-1-one.
What is the SMILES notation for 4-tert-butyl-2-[(2-methylpyrrolidin-1-yl)methyl]cyclohexan-1-one?
The canonical SMILES for 4-tert-butyl-2-[(2-methylpyrrolidin-1-yl)methyl]cyclohexan-1-one is CC1CCCN1CC1CC(C(C)(C)C)CCC1=O.
What is the InChIKey of 4-tert-butyl-2-[(2-methylpyrrolidin-1-yl)methyl]cyclohexan-1-one?
The InChIKey is ZKYYVXKBLWWNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-12-6-5-9-17(12)11-13-10-14(16(2,3)4)7-8-15(13)18/h12-14H,5-11H2,1-4H3.
What are the key properties of 4-tert-butyl-2-[(2-methylpyrrolidin-1-yl)methyl]cyclohexan-1-one?
4-tert-butyl-2-[(2-methylpyrrolidin-1-yl)methyl]cyclohexan-1-one has a molecular weight of 251.41 g/mol, XLogP of 3.50, 2 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-methylpyrrolidin-1-yl)methyl]cyclohexan-1-one is sourced from PubChem (CID 62609758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).