benzyl 5-(acetyloxymethyl)-3,4-dimethyl-1H-pyrrole-2-carboxylate

C17H19NO4 — CID 3424442

IUPACbenzyl 5-(acetyloxymethyl)-3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)OCc1[nH]c(C(=O)OCc2ccccc2)c(C)c1C
InChIInChI=1S/C17H19NO4/c1-11-12(2)16(18-15(11)10-21-13(3)19)17(20)22-9-14-7-5-4-6-8-14/h4-8,18H,9-10H2,1-3H3
InChIKeyBYVBNXJQPYPOQE-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.05
Rot. Bonds5

About benzyl 5-(acetyloxymethyl)-3,4-dimethyl-1H-pyrrole-2-carboxylate

benzyl 5-(acetyloxymethyl)-3,4-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 3424442) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is benzyl 5-(acetyloxymethyl)-3,4-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(acetyloxymethyl)-3,4-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID3424442
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Namebenzyl 5-(acetyloxymethyl)-3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)OCc1[nH]c(C(=O)OCc2ccccc2)c(C)c1C
InChIInChI=1S/C17H19NO4/c1-11-12(2)16(18-15(11)10-21-13(3)19)17(20)22-9-14-7-5-4-6-8-14/h4-8,18H,9-10H2,1-3H3
InChIKeyBYVBNXJQPYPOQE-UHFFFAOYSA-N
XLogP3.05
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-(acetyloxymethyl)-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 5-(acetyloxymethyl)-3,4-dimethyl-1H-pyrrole-2-carboxylate (CID 3424442) is benzyl 5-(acetyloxymethyl)-3,4-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 5-(acetyloxymethyl)-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 5-(acetyloxymethyl)-3,4-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)OCc1[nH]c(C(=O)OCc2ccccc2)c(C)c1C.
What is the InChIKey of benzyl 5-(acetyloxymethyl)-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is BYVBNXJQPYPOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-11-12(2)16(18-15(11)10-21-13(3)19)17(20)22-9-14-7-5-4-6-8-14/h4-8,18H,9-10H2,1-3H3.
What are the key properties of benzyl 5-(acetyloxymethyl)-3,4-dimethyl-1H-pyrrole-2-carboxylate?
benzyl 5-(acetyloxymethyl)-3,4-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(acetyloxymethyl)-3,4-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 3424442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).