3-amino-1-[2-(2-bicyclo[2.2.1]heptanylmethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride

C16H29ClN2O — CID 119766494

IUPAC3-amino-1-[2-(2-bicyclo[2.2.1]heptanylmethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
SMILESCC(N)CC(=O)N1CCCC1CC1CC2CCC1C2.Cl
InChIInChI=1S/C16H28N2O.ClH/c1-11(17)7-16(19)18-6-2-3-15(18)10-14-9-12-4-5-13(14)8-12;/h11-15H,2-10,17H2,1H3;1H
InChIKeyRXWQGXGBYFMGDM-UHFFFAOYSA-N
MW300.87 g/mol
LogP2.96
Rot. Bonds4

About 3-amino-1-[2-(2-bicyclo[2.2.1]heptanylmethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride

3-amino-1-[2-(2-bicyclo[2.2.1]heptanylmethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride (PubChem CID 119766494) has the molecular formula C16H29ClN2O and a molecular weight of 300.87 g/mol. Its IUPAC name is 3-amino-1-[2-(2-bicyclo[2.2.1]heptanylmethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name3-amino-1-[2-(2-bicyclo[2.2.1]heptanylmethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
PubChem CID119766494
Molecular FormulaC16H29ClN2O
Molecular Weight300.87 g/mol
Exact Mass300.20
IUPAC Name3-amino-1-[2-(2-bicyclo[2.2.1]heptanylmethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
SMILESCC(N)CC(=O)N1CCCC1CC1CC2CCC1C2.Cl
InChIInChI=1S/C16H28N2O.ClH/c1-11(17)7-16(19)18-6-2-3-15(18)10-14-9-12-4-5-13(14)8-12;/h11-15H,2-10,17H2,1H3;1H
InChIKeyRXWQGXGBYFMGDM-UHFFFAOYSA-N
XLogP2.96
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.87
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-amino-1-[2-(2-bicyclo[2.2.1]heptanylmethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride with MolForge

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Related Compounds

1-[2-(2-bicyclo[2.2.1]heptanylmethyl)pyrrolidin-1-yl]-2-(methylamino)ethanone
CID 119766483
N-[3-[(2R)-2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-3-oxopropyl]methanesulfonamide
CID 98756584
1-[2-(2-bicyclo[2.2.1]heptanylmethyl)pyrrolidin-1-yl]-2-(2-methoxyethylamino)ethanone
CID 119766501
2-(2-bicyclo[2.2.1]heptanyl)-1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]ethanone
CID 79546050
1-[2-(2-bicyclo[2.2.1]heptanylmethyl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone
CID 119766499
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-(2-bicyclo[2.2.1]heptanylmethyl)pyrrolidin-1-yl]ethanone
CID 119766487
4-[2-(2-bicyclo[2.2.1]heptanylmethyl)pyrrolidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 102555787
3-amino-1-[2-(2-methylpropyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119802212
1-[2-[2-(2-bicyclo[2.2.1]heptanylmethyl)pyrrolidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 102554512
1-[(2S)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 98756563
1-[(2R)-2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 98756572
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-aminobutan-1-one
CID 60837184

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-(2-bicyclo[2.2.1]heptanylmethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 3-amino-1-[2-(2-bicyclo[2.2.1]heptanylmethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride (CID 119766494) is 3-amino-1-[2-(2-bicyclo[2.2.1]heptanylmethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 3-amino-1-[2-(2-bicyclo[2.2.1]heptanylmethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 3-amino-1-[2-(2-bicyclo[2.2.1]heptanylmethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride is CC(N)CC(=O)N1CCCC1CC1CC2CCC1C2.Cl.
What is the InChIKey of 3-amino-1-[2-(2-bicyclo[2.2.1]heptanylmethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
The InChIKey is RXWQGXGBYFMGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O.ClH/c1-11(17)7-16(19)18-6-2-3-15(18)10-14-9-12-4-5-13(14)8-12;/h11-15H,2-10,17H2,1H3;1H.
What are the key properties of 3-amino-1-[2-(2-bicyclo[2.2.1]heptanylmethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
3-amino-1-[2-(2-bicyclo[2.2.1]heptanylmethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride has a molecular weight of 300.87 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-(2-bicyclo[2.2.1]heptanylmethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 119766494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).