3-[1-[(2S,3R)-3-methyl-1-oxo-1-piperazin-1-ylpentan-2-yl]triazol-4-yl]propanoic acid chloride

C15H25ClN5O3- — CID 53312896

IUPAC3-[1-[(2S,3R)-3-methyl-1-oxo-1-piperazin-1-ylpentan-2-yl]triazol-4-yl]propanoic acid chloride
SMILESCC[C@@H](C)[C@@H](C(=O)N1CCNCC1)n1cc(CCC(=O)O)nn1.[Cl-]
InChIInChI=1S/C15H25N5O3.ClH/c1-3-11(2)14(15(23)19-8-6-16-7-9-19)20-10-12(17-18-20)4-5-13(21)22;/h10-11,14,16H,3-9H2,1-2H3,(H,21,22);1H/p-1/t11-,14+;/m1./s1
InChIKeyLFCVJLAZQTUBQC-GGMFNZDASA-M
MW358.85 g/mol
LogP-2.68
Rot. Bonds7

About 3-[1-[(2S,3R)-3-methyl-1-oxo-1-piperazin-1-ylpentan-2-yl]triazol-4-yl]propanoic acid chloride

3-[1-[(2S,3R)-3-methyl-1-oxo-1-piperazin-1-ylpentan-2-yl]triazol-4-yl]propanoic acid chloride (PubChem CID 53312896) has the molecular formula C15H25ClN5O3- and a molecular weight of 358.85 g/mol. Its IUPAC name is 3-[1-[(2S,3R)-3-methyl-1-oxo-1-piperazin-1-ylpentan-2-yl]triazol-4-yl]propanoic acid chloride.

Molecular Properties

Compound Name3-[1-[(2S,3R)-3-methyl-1-oxo-1-piperazin-1-ylpentan-2-yl]triazol-4-yl]propanoic acid chloride
PubChem CID53312896
Molecular FormulaC15H25ClN5O3-
Molecular Weight358.85 g/mol
Exact Mass358.17
IUPAC Name3-[1-[(2S,3R)-3-methyl-1-oxo-1-piperazin-1-ylpentan-2-yl]triazol-4-yl]propanoic acid chloride
SMILESCC[C@@H](C)[C@@H](C(=O)N1CCNCC1)n1cc(CCC(=O)O)nn1.[Cl-]
InChIInChI=1S/C15H25N5O3.ClH/c1-3-11(2)14(15(23)19-8-6-16-7-9-19)20-10-12(17-18-20)4-5-13(21)22;/h10-11,14,16H,3-9H2,1-2H3,(H,21,22);1H/p-1/t11-,14+;/m1./s1
InChIKeyLFCVJLAZQTUBQC-GGMFNZDASA-M
XLogP-2.68
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 5-2.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2S,3R)-3-methyl-1-oxo-1-piperazin-1-ylpentan-2-yl]triazol-4-yl]propanoic acid chloride?
The IUPAC name of 3-[1-[(2S,3R)-3-methyl-1-oxo-1-piperazin-1-ylpentan-2-yl]triazol-4-yl]propanoic acid chloride (CID 53312896) is 3-[1-[(2S,3R)-3-methyl-1-oxo-1-piperazin-1-ylpentan-2-yl]triazol-4-yl]propanoic acid chloride.
What is the SMILES notation for 3-[1-[(2S,3R)-3-methyl-1-oxo-1-piperazin-1-ylpentan-2-yl]triazol-4-yl]propanoic acid chloride?
The canonical SMILES for 3-[1-[(2S,3R)-3-methyl-1-oxo-1-piperazin-1-ylpentan-2-yl]triazol-4-yl]propanoic acid chloride is CC[C@@H](C)[C@@H](C(=O)N1CCNCC1)n1cc(CCC(=O)O)nn1.[Cl-].
What is the InChIKey of 3-[1-[(2S,3R)-3-methyl-1-oxo-1-piperazin-1-ylpentan-2-yl]triazol-4-yl]propanoic acid chloride?
The InChIKey is LFCVJLAZQTUBQC-GGMFNZDASA-M. The full InChI is InChI=1S/C15H25N5O3.ClH/c1-3-11(2)14(15(23)19-8-6-16-7-9-19)20-10-12(17-18-20)4-5-13(21)22;/h10-11,14,16H,3-9H2,1-2H3,(H,21,22);1H/p-1/t11-,14+;/m1./s1.
What are the key properties of 3-[1-[(2S,3R)-3-methyl-1-oxo-1-piperazin-1-ylpentan-2-yl]triazol-4-yl]propanoic acid chloride?
3-[1-[(2S,3R)-3-methyl-1-oxo-1-piperazin-1-ylpentan-2-yl]triazol-4-yl]propanoic acid chloride has a molecular weight of 358.85 g/mol, XLogP of -2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2S,3R)-3-methyl-1-oxo-1-piperazin-1-ylpentan-2-yl]triazol-4-yl]propanoic acid chloride is sourced from PubChem (CID 53312896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).