benzyl 5-(acetyloxymethyl)-4-(2-chloroethyl)-3-methyl-1H-pyrrole-2-carboxylate

C18H20ClNO4 — CID 13439629

IUPACbenzyl 5-(acetyloxymethyl)-4-(2-chloroethyl)-3-methyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)OCc1[nH]c(C(=O)OCc2ccccc2)c(C)c1CCCl
InChIInChI=1S/C18H20ClNO4/c1-12-15(8-9-19)16(11-23-13(2)21)20-17(12)18(22)24-10-14-6-4-3-5-7-14/h3-7,20H,8-11H2,1-2H3
InChIKeyKZYRWCSTQADRCN-UHFFFAOYSA-N
MW349.81 g/mol
LogP3.52
Rot. Bonds7

About benzyl 5-(acetyloxymethyl)-4-(2-chloroethyl)-3-methyl-1H-pyrrole-2-carboxylate

benzyl 5-(acetyloxymethyl)-4-(2-chloroethyl)-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 13439629) has the molecular formula C18H20ClNO4 and a molecular weight of 349.81 g/mol. Its IUPAC name is benzyl 5-(acetyloxymethyl)-4-(2-chloroethyl)-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(acetyloxymethyl)-4-(2-chloroethyl)-3-methyl-1H-pyrrole-2-carboxylate
PubChem CID13439629
Molecular FormulaC18H20ClNO4
Molecular Weight349.81 g/mol
Exact Mass349.11
IUPAC Namebenzyl 5-(acetyloxymethyl)-4-(2-chloroethyl)-3-methyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)OCc1[nH]c(C(=O)OCc2ccccc2)c(C)c1CCCl
InChIInChI=1S/C18H20ClNO4/c1-12-15(8-9-19)16(11-23-13(2)21)20-17(12)18(22)24-10-14-6-4-3-5-7-14/h3-7,20H,8-11H2,1-2H3
InChIKeyKZYRWCSTQADRCN-UHFFFAOYSA-N
XLogP3.52
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.81
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-(acetyloxymethyl)-4-(2-chloroethyl)-3-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 5-(acetyloxymethyl)-4-(2-chloroethyl)-3-methyl-1H-pyrrole-2-carboxylate (CID 13439629) is benzyl 5-(acetyloxymethyl)-4-(2-chloroethyl)-3-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 5-(acetyloxymethyl)-4-(2-chloroethyl)-3-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 5-(acetyloxymethyl)-4-(2-chloroethyl)-3-methyl-1H-pyrrole-2-carboxylate is CC(=O)OCc1[nH]c(C(=O)OCc2ccccc2)c(C)c1CCCl.
What is the InChIKey of benzyl 5-(acetyloxymethyl)-4-(2-chloroethyl)-3-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is KZYRWCSTQADRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO4/c1-12-15(8-9-19)16(11-23-13(2)21)20-17(12)18(22)24-10-14-6-4-3-5-7-14/h3-7,20H,8-11H2,1-2H3.
What are the key properties of benzyl 5-(acetyloxymethyl)-4-(2-chloroethyl)-3-methyl-1H-pyrrole-2-carboxylate?
benzyl 5-(acetyloxymethyl)-4-(2-chloroethyl)-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 349.81 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(acetyloxymethyl)-4-(2-chloroethyl)-3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 13439629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).