(2S)-2-amino-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one;dihydrochloride

C13H27Cl2N3O — CID 119858299

IUPAC(2S)-2-amino-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one;dihydrochloride
SMILESCC[C@H](N)C(=O)N1CCCC(N2CCCC2)C1.Cl.Cl
InChIInChI=1S/C13H25N3O.2ClH/c1-2-12(14)13(17)16-9-5-6-11(10-16)15-7-3-4-8-15;;/h11-12H,2-10,14H2,1H3;2*1H/t11?,12-;;/m0../s1
InChIKeyPTCDHHQVFBDDCH-ZFYUWLNGSA-N
MW312.29 g/mol
LogP1.65
Rot. Bonds3

About (2S)-2-amino-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one;dihydrochloride

(2S)-2-amino-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one;dihydrochloride (PubChem CID 119858299) has the molecular formula C13H27Cl2N3O and a molecular weight of 312.29 g/mol. Its IUPAC name is (2S)-2-amino-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one;dihydrochloride
PubChem CID119858299
Molecular FormulaC13H27Cl2N3O
Molecular Weight312.29 g/mol
Exact Mass311.15
IUPAC Name(2S)-2-amino-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one;dihydrochloride
SMILESCC[C@H](N)C(=O)N1CCCC(N2CCCC2)C1.Cl.Cl
InChIInChI=1S/C13H25N3O.2ClH/c1-2-12(14)13(17)16-9-5-6-11(10-16)15-7-3-4-8-15;;/h11-12H,2-10,14H2,1H3;2*1H/t11?,12-;;/m0../s1
InChIKeyPTCDHHQVFBDDCH-ZFYUWLNGSA-N
XLogP1.65
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-aminopentan-1-one
CID 93371854
2-amino-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pentan-1-one
CID 63167118
(2S)-2-amino-1-(3-methylpiperidin-1-yl)butan-1-one
CID 79025192
(2S)-2-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one
CID 63151458
2-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one
CID 63151715
2-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-methoxypentan-1-one
CID 81088340
1-[(2S)-2-aminobutanoyl]-N-methylpiperidine-3-carboxamide
CID 103796762
5-amino-2-methyl-1-(3-pyrrolidin-1-ylpiperidin-1-yl)pentan-1-one
CID 104684580
ethyl 1-[(2S)-2-aminobutanoyl]piperidine-3-carboxylate
CID 79025048
2-bromo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 107904621
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-bromobutan-1-one
CID 62855966
2-methyl-3-(methylamino)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one;dihydrochloride
CID 119858297

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one;dihydrochloride (CID 119858299) is (2S)-2-amino-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one;dihydrochloride is CC[C@H](N)C(=O)N1CCCC(N2CCCC2)C1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one;dihydrochloride?
The InChIKey is PTCDHHQVFBDDCH-ZFYUWLNGSA-N. The full InChI is InChI=1S/C13H25N3O.2ClH/c1-2-12(14)13(17)16-9-5-6-11(10-16)15-7-3-4-8-15;;/h11-12H,2-10,14H2,1H3;2*1H/t11?,12-;;/m0../s1.
What are the key properties of (2S)-2-amino-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one;dihydrochloride?
(2S)-2-amino-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one;dihydrochloride has a molecular weight of 312.29 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one;dihydrochloride is sourced from PubChem (CID 119858299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).