(2R)-2-amino-3,3-dimethyl-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one

C13H23N3O — CID 113353381

IUPAC(2R)-2-amino-3,3-dimethyl-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one
SMILESC#CCN1CCN(C(=O)[C@H](N)C(C)(C)C)CC1
InChIInChI=1S/C13H23N3O/c1-5-6-15-7-9-16(10-8-15)12(17)11(14)13(2,3)4/h1,11H,6-10,14H2,2-4H3/t11-/m0/s1
InChIKeyUDWLDHPMAGRWNT-NSHDSACASA-N
MW237.35 g/mol
LogP0.14
Rot. Bonds2

About (2R)-2-amino-3,3-dimethyl-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one

(2R)-2-amino-3,3-dimethyl-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one (PubChem CID 113353381) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is (2R)-2-amino-3,3-dimethyl-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3,3-dimethyl-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one
PubChem CID113353381
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name(2R)-2-amino-3,3-dimethyl-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one
SMILESC#CCN1CCN(C(=O)[C@H](N)C(C)(C)C)CC1
InChIInChI=1S/C13H23N3O/c1-5-6-15-7-9-16(10-8-15)12(17)11(14)13(2,3)4/h1,11H,6-10,14H2,2-4H3/t11-/m0/s1
InChIKeyUDWLDHPMAGRWNT-NSHDSACASA-N
XLogP0.14
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one
CID 60962945
2-[4-[(2R)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]acetic acid
CID 113353402
2-[4-(2-amino-3,3-dimethylbutanoyl)piperazin-1-yl]-N-methylacetamide
CID 76895214
3-amino-2-methoxy-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one
CID 106112176
3-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]propanoic acid
CID 61160075
2-[4-[(2R)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 103929106
2-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-N-propylacetamide
CID 61165020
4-amino-5-oxo-5-(4-prop-2-ynylpiperazin-1-yl)pentanoic acid
CID 64889510
(2S)-2-amino-3,3-dimethyl-1-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]butan-1-one
CID 119887954
(2S)-2-amino-3,3-dimethyl-1-[4-(3-methylbutanoyl)piperazin-1-yl]butan-1-one
CID 61163008
2-amino-1-(4-benzylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 76892322
4-(2-amino-3,3-dimethylbutanoyl)-N,N-dimethylpiperazine-1-carboxamide
CID 76894523

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3,3-dimethyl-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one?
The IUPAC name of (2R)-2-amino-3,3-dimethyl-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one (CID 113353381) is (2R)-2-amino-3,3-dimethyl-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for (2R)-2-amino-3,3-dimethyl-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one?
The canonical SMILES for (2R)-2-amino-3,3-dimethyl-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one is C#CCN1CCN(C(=O)[C@H](N)C(C)(C)C)CC1.
What is the InChIKey of (2R)-2-amino-3,3-dimethyl-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one?
The InChIKey is UDWLDHPMAGRWNT-NSHDSACASA-N. The full InChI is InChI=1S/C13H23N3O/c1-5-6-15-7-9-16(10-8-15)12(17)11(14)13(2,3)4/h1,11H,6-10,14H2,2-4H3/t11-/m0/s1.
What are the key properties of (2R)-2-amino-3,3-dimethyl-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one?
(2R)-2-amino-3,3-dimethyl-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one has a molecular weight of 237.35 g/mol, XLogP of 0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3,3-dimethyl-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 113353381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).