methyl 1-[1-[3-(2,3-dichlorophenyl)propanoyl]pyrrolidin-3-yl]triazole-4-carboxylate

C17H18Cl2N4O3 — CID 75522652

IUPACmethyl 1-[1-[3-(2,3-dichlorophenyl)propanoyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(C2CCN(C(=O)CCc3cccc(Cl)c3Cl)C2)nn1
InChIInChI=1S/C17H18Cl2N4O3/c1-26-17(25)14-10-23(21-20-14)12-7-8-22(9-12)15(24)6-5-11-3-2-4-13(18)16(11)19/h2-4,10,12H,5-9H2,1H3
InChIKeyUYXOAPFXGGEIOU-UHFFFAOYSA-N
MW397.26 g/mol
LogP2.78
Rot. Bonds5

About methyl 1-[1-[3-(2,3-dichlorophenyl)propanoyl]pyrrolidin-3-yl]triazole-4-carboxylate

methyl 1-[1-[3-(2,3-dichlorophenyl)propanoyl]pyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 75522652) has the molecular formula C17H18Cl2N4O3 and a molecular weight of 397.26 g/mol. Its IUPAC name is methyl 1-[1-[3-(2,3-dichlorophenyl)propanoyl]pyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-[3-(2,3-dichlorophenyl)propanoyl]pyrrolidin-3-yl]triazole-4-carboxylate
PubChem CID75522652
Molecular FormulaC17H18Cl2N4O3
Molecular Weight397.26 g/mol
Exact Mass396.08
IUPAC Namemethyl 1-[1-[3-(2,3-dichlorophenyl)propanoyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(C2CCN(C(=O)CCc3cccc(Cl)c3Cl)C2)nn1
InChIInChI=1S/C17H18Cl2N4O3/c1-26-17(25)14-10-23(21-20-14)12-7-8-22(9-12)15(24)6-5-11-3-2-4-13(18)16(11)19/h2-4,10,12H,5-9H2,1H3
InChIKeyUYXOAPFXGGEIOU-UHFFFAOYSA-N
XLogP2.78
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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methyl 1-[3-(2-chlorophenyl)propanoyl]piperidine-4-carboxylate
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methyl 1-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]triazole-4-carboxylate
CID 75456867
methyl 1-[(3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-[3-(2,3-dichlorophenyl)propanoyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[1-[3-(2,3-dichlorophenyl)propanoyl]pyrrolidin-3-yl]triazole-4-carboxylate (CID 75522652) is methyl 1-[1-[3-(2,3-dichlorophenyl)propanoyl]pyrrolidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[1-[3-(2,3-dichlorophenyl)propanoyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[1-[3-(2,3-dichlorophenyl)propanoyl]pyrrolidin-3-yl]triazole-4-carboxylate is COC(=O)c1cn(C2CCN(C(=O)CCc3cccc(Cl)c3Cl)C2)nn1.
What is the InChIKey of methyl 1-[1-[3-(2,3-dichlorophenyl)propanoyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The InChIKey is UYXOAPFXGGEIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N4O3/c1-26-17(25)14-10-23(21-20-14)12-7-8-22(9-12)15(24)6-5-11-3-2-4-13(18)16(11)19/h2-4,10,12H,5-9H2,1H3.
What are the key properties of methyl 1-[1-[3-(2,3-dichlorophenyl)propanoyl]pyrrolidin-3-yl]triazole-4-carboxylate?
methyl 1-[1-[3-(2,3-dichlorophenyl)propanoyl]pyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 397.26 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-[3-(2,3-dichlorophenyl)propanoyl]pyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 75522652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).