(2S)-2-amino-3-methyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-1-one;dihydrochloride

C15H30Cl2N4O2 — CID 119833980

IUPAC(2S)-2-amino-3-methyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCC(C)[C@H](N)C(=O)N1CCN(CC(=O)N2CCCC2)CC1.Cl.Cl
InChIInChI=1S/C15H28N4O2.2ClH/c1-12(2)14(16)15(21)19-9-7-17(8-10-19)11-13(20)18-5-3-4-6-18;;/h12,14H,3-11,16H2,1-2H3;2*1H/t14-;;/m0../s1
InChIKeyNNBSELZZVAYPCY-UTLKBRERSA-N
MW369.34 g/mol
LogP0.58
Rot. Bonds4

About (2S)-2-amino-3-methyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-1-one;dihydrochloride

(2S)-2-amino-3-methyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-1-one;dihydrochloride (PubChem CID 119833980) has the molecular formula C15H30Cl2N4O2 and a molecular weight of 369.34 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-1-one;dihydrochloride
PubChem CID119833980
Molecular FormulaC15H30Cl2N4O2
Molecular Weight369.34 g/mol
Exact Mass368.17
IUPAC Name(2S)-2-amino-3-methyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCC(C)[C@H](N)C(=O)N1CCN(CC(=O)N2CCCC2)CC1.Cl.Cl
InChIInChI=1S/C15H28N4O2.2ClH/c1-12(2)14(16)15(21)19-9-7-17(8-10-19)11-13(20)18-5-3-4-6-18;;/h12,14H,3-11,16H2,1-2H3;2*1H/t14-;;/m0../s1
InChIKeyNNBSELZZVAYPCY-UTLKBRERSA-N
XLogP0.58
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502642
3-amino-2-methyl-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]butan-1-one
CID 120503693
(2S)-2-amino-3-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119831584
3-amino-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one
CID 119844153
2-amino-3-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one
CID 60962672
2-[4-(2-amino-3-methylbutanoyl)piperazin-1-yl]-N-ethylacetamide
CID 54870603
2-(4-acetylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone
CID 14226088
2-(4-propan-2-ylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone
CID 20613836
2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 54872708
2-amino-1-[4-(2-methoxyacetyl)piperazin-1-yl]-3-methylbutan-1-one
CID 54872163
(2S)-2-amino-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
CID 28745495
2-amino-3-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119851877

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-methyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-1-one;dihydrochloride (CID 119833980) is (2S)-2-amino-3-methyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-methyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-methyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-1-one;dihydrochloride is CC(C)[C@H](N)C(=O)N1CCN(CC(=O)N2CCCC2)CC1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3-methyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The InChIKey is NNBSELZZVAYPCY-UTLKBRERSA-N. The full InChI is InChI=1S/C15H28N4O2.2ClH/c1-12(2)14(16)15(21)19-9-7-17(8-10-19)11-13(20)18-5-3-4-6-18;;/h12,14H,3-11,16H2,1-2H3;2*1H/t14-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-methyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-1-one;dihydrochloride?
(2S)-2-amino-3-methyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 369.34 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 119833980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).