1-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-3-methylbutan-1-one

C13H25N3O2 — CID 79024097

IUPAC1-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC[C@H](N)C(=O)N1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C13H25N3O2/c1-4-11(14)13(18)16-7-5-15(6-8-16)12(17)9-10(2)3/h10-11H,4-9,14H2,1-3H3/t11-/m0/s1
InChIKeySSRIURFTRSAJIA-NSHDSACASA-N
MW255.36 g/mol
LogP0.44
Rot. Bonds4

About 1-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-3-methylbutan-1-one

1-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 79024097) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID79024097
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Name1-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC[C@H](N)C(=O)N1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C13H25N3O2/c1-4-11(14)13(18)16-7-5-15(6-8-16)12(17)9-10(2)3/h10-11H,4-9,14H2,1-3H3/t11-/m0/s1
InChIKeySSRIURFTRSAJIA-NSHDSACASA-N
XLogP0.44
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-1-[4-(3-methylbutanoyl)piperazin-1-yl]hexan-1-one
CID 103831201
1-(4-acetylpiperazin-1-yl)-2-aminobutan-1-one
CID 60893476
(2S)-2-amino-3,3-dimethyl-1-[4-(3-methylbutanoyl)piperazin-1-yl]butan-1-one
CID 61163008
1-[4-(1-aminoethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 63594642
(2S)-2-amino-1-thiomorpholin-4-ylbutan-1-one
CID 79025535
(2S)-2-amino-1-(4-methylpiperidin-1-yl)butan-1-one
CID 79025031
(2S)-2-amino-1-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-4-methylpentan-1-one
CID 119875981
2-amino-1-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]butan-1-one;hydrochloride
CID 110012457
2-amino-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one
CID 60962945
1-[4-(2-amino-2-thiophen-2-ylacetyl)piperazin-1-yl]-3-methylbutan-1-one
CID 115286671
butyl 4-[(2S)-2-aminobutanoyl]piperazine-1-carboxylate
CID 66713008
butyl 4-(2-aminobutanoyl)piperazine-1-carboxylate
CID 66713009

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-3-methylbutan-1-one (CID 79024097) is 1-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-3-methylbutan-1-one is CC[C@H](N)C(=O)N1CCN(C(=O)CC(C)C)CC1.
What is the InChIKey of 1-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is SSRIURFTRSAJIA-NSHDSACASA-N. The full InChI is InChI=1S/C13H25N3O2/c1-4-11(14)13(18)16-7-5-15(6-8-16)12(17)9-10(2)3/h10-11H,4-9,14H2,1-3H3/t11-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-3-methylbutan-1-one?
1-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 255.36 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 79024097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).