diethyl 5-(5-chloro-1-methylpyrrole-2-carbonyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-1,7-dicarboxylate

C20H23ClN2O5 — CID 13424023

IUPACdiethyl 5-(5-chloro-1-methylpyrrole-2-carbonyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-1,7-dicarboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)c2ccc(Cl)n2C)n2c1C(C(=O)OCC)CC2
InChIInChI=1S/C20H23ClN2O5/c1-5-27-19(25)12-9-10-23-16(18(24)13-7-8-14(21)22(13)4)11(3)15(17(12)23)20(26)28-6-2/h7-8,12H,5-6,9-10H2,1-4H3
InChIKeyUDNQIJFZHKBDCJ-UHFFFAOYSA-N
MW406.87 g/mol
LogP3.25
Rot. Bonds6

About diethyl 5-(5-chloro-1-methylpyrrole-2-carbonyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-1,7-dicarboxylate

diethyl 5-(5-chloro-1-methylpyrrole-2-carbonyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-1,7-dicarboxylate (PubChem CID 13424023) has the molecular formula C20H23ClN2O5 and a molecular weight of 406.87 g/mol. Its IUPAC name is diethyl 5-(5-chloro-1-methylpyrrole-2-carbonyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-1,7-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-(5-chloro-1-methylpyrrole-2-carbonyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-1,7-dicarboxylate
PubChem CID13424023
Molecular FormulaC20H23ClN2O5
Molecular Weight406.87 g/mol
Exact Mass406.13
IUPAC Namediethyl 5-(5-chloro-1-methylpyrrole-2-carbonyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-1,7-dicarboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)c2ccc(Cl)n2C)n2c1C(C(=O)OCC)CC2
InChIInChI=1S/C20H23ClN2O5/c1-5-27-19(25)12-9-10-23-16(18(24)13-7-8-14(21)22(13)4)11(3)15(17(12)23)20(26)28-6-2/h7-8,12H,5-6,9-10H2,1-4H3
InChIKeyUDNQIJFZHKBDCJ-UHFFFAOYSA-N
XLogP3.25
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 5-(5-chloro-1-methylpyrrole-2-carbonyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-1,7-dicarboxylate?
The IUPAC name of diethyl 5-(5-chloro-1-methylpyrrole-2-carbonyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-1,7-dicarboxylate (CID 13424023) is diethyl 5-(5-chloro-1-methylpyrrole-2-carbonyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-1,7-dicarboxylate.
What is the SMILES notation for diethyl 5-(5-chloro-1-methylpyrrole-2-carbonyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-1,7-dicarboxylate?
The canonical SMILES for diethyl 5-(5-chloro-1-methylpyrrole-2-carbonyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-1,7-dicarboxylate is CCOC(=O)c1c(C)c(C(=O)c2ccc(Cl)n2C)n2c1C(C(=O)OCC)CC2.
What is the InChIKey of diethyl 5-(5-chloro-1-methylpyrrole-2-carbonyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-1,7-dicarboxylate?
The InChIKey is UDNQIJFZHKBDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O5/c1-5-27-19(25)12-9-10-23-16(18(24)13-7-8-14(21)22(13)4)11(3)15(17(12)23)20(26)28-6-2/h7-8,12H,5-6,9-10H2,1-4H3.
What are the key properties of diethyl 5-(5-chloro-1-methylpyrrole-2-carbonyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-1,7-dicarboxylate?
diethyl 5-(5-chloro-1-methylpyrrole-2-carbonyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-1,7-dicarboxylate has a molecular weight of 406.87 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-(5-chloro-1-methylpyrrole-2-carbonyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-1,7-dicarboxylate is sourced from PubChem (CID 13424023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).