(2S)-2-amino-1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride

C17H28ClN3O3 — CID 119740241

IUPAC(2S)-2-amino-1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
SMILESCc1cc(C(=O)N2CCN(C(=O)[C@@H](N)C(C)(C)C)CC2)c(C)o1.Cl
InChIInChI=1S/C17H27N3O3.ClH/c1-11-10-13(12(2)23-11)15(21)19-6-8-20(9-7-19)16(22)14(18)17(3,4)5;/h10,14H,6-9,18H2,1-5H3;1H/t14-;/m1./s1
InChIKeyBFANNYYRYGFXSH-PFEQFJNWSA-N
MW357.88 g/mol
LogP1.98
Rot. Bonds2

About (2S)-2-amino-1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride

(2S)-2-amino-1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride (PubChem CID 119740241) has the molecular formula C17H28ClN3O3 and a molecular weight of 357.88 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
PubChem CID119740241
Molecular FormulaC17H28ClN3O3
Molecular Weight357.88 g/mol
Exact Mass357.18
IUPAC Name(2S)-2-amino-1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
SMILESCc1cc(C(=O)N2CCN(C(=O)[C@@H](N)C(C)(C)C)CC2)c(C)o1.Cl
InChIInChI=1S/C17H27N3O3.ClH/c1-11-10-13(12(2)23-11)15(21)19-6-8-20(9-7-19)16(22)14(18)17(3,4)5;/h10,14H,6-9,18H2,1-5H3;1H/t14-;/m1./s1
InChIKeyBFANNYYRYGFXSH-PFEQFJNWSA-N
XLogP1.98
TPSA79.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.88
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride (CID 119740241) is (2S)-2-amino-1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride is Cc1cc(C(=O)N2CCN(C(=O)[C@@H](N)C(C)(C)C)CC2)c(C)o1.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride?
The InChIKey is BFANNYYRYGFXSH-PFEQFJNWSA-N. The full InChI is InChI=1S/C17H27N3O3.ClH/c1-11-10-13(12(2)23-11)15(21)19-6-8-20(9-7-19)16(22)14(18)17(3,4)5;/h10,14H,6-9,18H2,1-5H3;1H/t14-;/m1./s1.
What are the key properties of (2S)-2-amino-1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride?
(2S)-2-amino-1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride has a molecular weight of 357.88 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride is sourced from PubChem (CID 119740241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).