benzyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C16H17NO3 — CID 563780

IUPACbenzyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C16H17NO3/c1-10-14(12(3)18)11(2)17-15(10)16(19)20-9-13-7-5-4-6-8-13/h4-8,17H,9H2,1-3H3
InChIKeyDCMOOVZANVKOKC-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.19
Rot. Bonds4

About benzyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

benzyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 563780) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is benzyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID563780
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namebenzyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C16H17NO3/c1-10-14(12(3)18)11(2)17-15(10)16(19)20-9-13-7-5-4-6-8-13/h4-8,17H,9H2,1-3H3
InChIKeyDCMOOVZANVKOKC-UHFFFAOYSA-N
XLogP3.19
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 563780) is benzyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)OCc2ccccc2)c1C.
What is the InChIKey of benzyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is DCMOOVZANVKOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-10-14(12(3)18)11(2)17-15(10)16(19)20-9-13-7-5-4-6-8-13/h4-8,17H,9H2,1-3H3.
What are the key properties of benzyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
benzyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 563780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).