1-(2-bicyclo[2.2.1]heptanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one

C18H33NO — CID 20750353

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one
SMILESCC(C)(C)NC(CC1CC2CCC1C2)C(=O)C(C)(C)C
InChIInChI=1S/C18H33NO/c1-17(2,3)16(20)15(19-18(4,5)6)11-14-10-12-7-8-13(14)9-12/h12-15,19H,7-11H2,1-6H3
InChIKeyUTTFTPSUKFUKEC-UHFFFAOYSA-N
MW279.47 g/mol
LogP4.18
Rot. Bonds4

About 1-(2-bicyclo[2.2.1]heptanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one

1-(2-bicyclo[2.2.1]heptanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one (PubChem CID 20750353) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one
PubChem CID20750353
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one
SMILESCC(C)(C)NC(CC1CC2CCC1C2)C(=O)C(C)(C)C
InChIInChI=1S/C18H33NO/c1-17(2,3)16(20)15(19-18(4,5)6)11-14-10-12-7-8-13(14)9-12/h12-15,19H,7-11H2,1-6H3
InChIKeyUTTFTPSUKFUKEC-UHFFFAOYSA-N
XLogP4.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one (CID 20750353) is 1-(2-bicyclo[2.2.1]heptanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one is CC(C)(C)NC(CC1CC2CCC1C2)C(=O)C(C)(C)C.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one?
The InChIKey is UTTFTPSUKFUKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO/c1-17(2,3)16(20)15(19-18(4,5)6)11-14-10-12-7-8-13(14)9-12/h12-15,19H,7-11H2,1-6H3.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one?
1-(2-bicyclo[2.2.1]heptanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one has a molecular weight of 279.47 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one is sourced from PubChem (CID 20750353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).