2-(2-bicyclo[2.2.1]heptanyl)-1-(3-propylpyrrolidin-3-yl)ethanone

C16H27NO — CID 116570498

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1-(3-propylpyrrolidin-3-yl)ethanone
SMILESCCCC1(C(=O)CC2CC3CCC2C3)CCNC1
InChIInChI=1S/C16H27NO/c1-2-5-16(6-7-17-11-16)15(18)10-14-9-12-3-4-13(14)8-12/h12-14,17H,2-11H2,1H3
InChIKeyHLJQUWXODAUMGA-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.16
Rot. Bonds5

About 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-propylpyrrolidin-3-yl)ethanone

2-(2-bicyclo[2.2.1]heptanyl)-1-(3-propylpyrrolidin-3-yl)ethanone (PubChem CID 116570498) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-propylpyrrolidin-3-yl)ethanone.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1-(3-propylpyrrolidin-3-yl)ethanone
PubChem CID116570498
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1-(3-propylpyrrolidin-3-yl)ethanone
SMILESCCCC1(C(=O)CC2CC3CCC2C3)CCNC1
InChIInChI=1S/C16H27NO/c1-2-5-16(6-7-17-11-16)15(18)10-14-9-12-3-4-13(14)8-12/h12-14,17H,2-11H2,1H3
InChIKeyHLJQUWXODAUMGA-UHFFFAOYSA-N
XLogP3.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Bornanone, 3-((butylamino)methyl)-, hydrochloride
CID 34372
2-Bornanone, 3-((propylamino)methyl)-, hydrochloride
CID 34374
2-Bornanone, 3-((diethylamino)methyl)-, hydrochloride
CID 34376
10,10-Dimethyl-4-azatricyclo[5.2.1.02,6]decan-3-one
CID 134965168
3-(Butylaminomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 34373
1,7,7-Trimethyl-3-(propylaminomethyl)bicyclo[2.2.1]heptan-2-one
CID 34375
2-(2-Bicyclo[2.2.1]heptanyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
CID 116572759
1-Spiro[bicyclo[2.2.1]heptane-2,4'-pyrrolidine]-2'-ylethanone
CID 20678663
1-(2-Bicyclo[2.2.1]heptanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one
CID 20750353
3-[(Cyclopropylamino)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 45097706
Spiro[bicyclo[2.2.1]heptane-2,4'-pyrrolidine]-2'-one
CID 54312281
7,7-dimethyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-one
CID 67714223

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-propylpyrrolidin-3-yl)ethanone?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-propylpyrrolidin-3-yl)ethanone (CID 116570498) is 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-propylpyrrolidin-3-yl)ethanone.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-propylpyrrolidin-3-yl)ethanone?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-propylpyrrolidin-3-yl)ethanone is CCCC1(C(=O)CC2CC3CCC2C3)CCNC1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-propylpyrrolidin-3-yl)ethanone?
The InChIKey is HLJQUWXODAUMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-2-5-16(6-7-17-11-16)15(18)10-14-9-12-3-4-13(14)8-12/h12-14,17H,2-11H2,1H3.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-propylpyrrolidin-3-yl)ethanone?
2-(2-bicyclo[2.2.1]heptanyl)-1-(3-propylpyrrolidin-3-yl)ethanone has a molecular weight of 249.40 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-propylpyrrolidin-3-yl)ethanone is sourced from PubChem (CID 116570498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).