1-(3-bicyclo[3.2.1]octanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one

C19H35NO — CID 22972946

IUPAC1-(3-bicyclo[3.2.1]octanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one
SMILESCC(C)(C)NC(CC1CC2CCC(C2)C1)C(=O)C(C)(C)C
InChIInChI=1S/C19H35NO/c1-18(2,3)17(21)16(20-19(4,5)6)12-15-10-13-7-8-14(9-13)11-15/h13-16,20H,7-12H2,1-6H3
InChIKeyYTEAYGRVFSCLPH-UHFFFAOYSA-N
MW293.50 g/mol
LogP4.57
Rot. Bonds4

About 1-(3-bicyclo[3.2.1]octanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one

1-(3-bicyclo[3.2.1]octanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one (PubChem CID 22972946) has the molecular formula C19H35NO and a molecular weight of 293.50 g/mol. Its IUPAC name is 1-(3-bicyclo[3.2.1]octanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1-(3-bicyclo[3.2.1]octanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one
PubChem CID22972946
Molecular FormulaC19H35NO
Molecular Weight293.50 g/mol
Exact Mass293.27
IUPAC Name1-(3-bicyclo[3.2.1]octanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one
SMILESCC(C)(C)NC(CC1CC2CCC(C2)C1)C(=O)C(C)(C)C
InChIInChI=1S/C19H35NO/c1-18(2,3)17(21)16(20-19(4,5)6)12-15-10-13-7-8-14(9-13)11-15/h13-16,20H,7-12H2,1-6H3
InChIKeyYTEAYGRVFSCLPH-UHFFFAOYSA-N
XLogP4.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.50
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bicyclo[3.2.1]octanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one?
The IUPAC name of 1-(3-bicyclo[3.2.1]octanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one (CID 22972946) is 1-(3-bicyclo[3.2.1]octanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1-(3-bicyclo[3.2.1]octanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one?
The canonical SMILES for 1-(3-bicyclo[3.2.1]octanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one is CC(C)(C)NC(CC1CC2CCC(C2)C1)C(=O)C(C)(C)C.
What is the InChIKey of 1-(3-bicyclo[3.2.1]octanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one?
The InChIKey is YTEAYGRVFSCLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO/c1-18(2,3)17(21)16(20-19(4,5)6)12-15-10-13-7-8-14(9-13)11-15/h13-16,20H,7-12H2,1-6H3.
What are the key properties of 1-(3-bicyclo[3.2.1]octanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one?
1-(3-bicyclo[3.2.1]octanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one has a molecular weight of 293.50 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bicyclo[3.2.1]octanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one is sourced from PubChem (CID 22972946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).