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

C20H23NO6 — CID 563951

IUPACbenzyl 5-(acetyloxymethyl)-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)CCc1c(COC(C)=O)[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C20H23NO6/c1-13-16(9-10-18(23)25-3)17(12-26-14(2)22)21-19(13)20(24)27-11-15-7-5-4-6-8-15/h4-8,21H,9-12H2,1-3H3
InChIKeyWTRXRMOVEGCOPF-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.85
Rot. Bonds8

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

benzyl 5-(acetyloxymethyl)-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 563951) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is benzyl 5-(acetyloxymethyl)-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(acetyloxymethyl)-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
PubChem CID563951
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Namebenzyl 5-(acetyloxymethyl)-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)CCc1c(COC(C)=O)[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C20H23NO6/c1-13-16(9-10-18(23)25-3)17(12-26-14(2)22)21-19(13)20(24)27-11-15-7-5-4-6-8-15/h4-8,21H,9-12H2,1-3H3
InChIKeyWTRXRMOVEGCOPF-UHFFFAOYSA-N
XLogP2.85
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-(acetyloxymethyl)-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 5-(acetyloxymethyl)-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate (CID 563951) is benzyl 5-(acetyloxymethyl)-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 5-(acetyloxymethyl)-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 5-(acetyloxymethyl)-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate is COC(=O)CCc1c(COC(C)=O)[nH]c(C(=O)OCc2ccccc2)c1C.
What is the InChIKey of benzyl 5-(acetyloxymethyl)-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is WTRXRMOVEGCOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6/c1-13-16(9-10-18(23)25-3)17(12-26-14(2)22)21-19(13)20(24)27-11-15-7-5-4-6-8-15/h4-8,21H,9-12H2,1-3H3.
What are the key properties of benzyl 5-(acetyloxymethyl)-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate?
benzyl 5-(acetyloxymethyl)-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(acetyloxymethyl)-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 563951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).