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

C18H21NO4 — CID 657433

IUPACbenzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)CCc1c(C)[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C18H21NO4/c1-12-15(9-10-16(20)22-3)13(2)19-17(12)18(21)23-11-14-7-5-4-6-8-14/h4-8,19H,9-11H2,1-3H3
InChIKeyKCXNIAMRWFWMOX-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.09
Rot. Bonds6

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

benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 657433) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID657433
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namebenzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)CCc1c(C)[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C18H21NO4/c1-12-15(9-10-16(20)22-3)13(2)19-17(12)18(21)23-11-14-7-5-4-6-8-14/h4-8,19H,9-11H2,1-3H3
InChIKeyKCXNIAMRWFWMOX-UHFFFAOYSA-N
XLogP3.09
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 657433) is benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is COC(=O)CCc1c(C)[nH]c(C(=O)OCc2ccccc2)c1C.
What is the InChIKey of benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is KCXNIAMRWFWMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-12-15(9-10-16(20)22-3)13(2)19-17(12)18(21)23-11-14-7-5-4-6-8-14/h4-8,19H,9-11H2,1-3H3.
What are the key properties of benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 657433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).