ethyl 5-formyl-3-methyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate

C13H18N2O5S — CID 86641314

IUPACethyl 5-formyl-3-methyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C=O)c(S(=O)(=O)N2CCCC2)c1C
InChIInChI=1S/C13H18N2O5S/c1-3-20-13(17)11-9(2)12(10(8-16)14-11)21(18,19)15-6-4-5-7-15/h8,14H,3-7H2,1-2H3
InChIKeyNZGRCJQTDMNYHI-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.10
Rot. Bonds5

About ethyl 5-formyl-3-methyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate

ethyl 5-formyl-3-methyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate (PubChem CID 86641314) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is ethyl 5-formyl-3-methyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-formyl-3-methyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
PubChem CID86641314
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Nameethyl 5-formyl-3-methyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C=O)c(S(=O)(=O)N2CCCC2)c1C
InChIInChI=1S/C13H18N2O5S/c1-3-20-13(17)11-9(2)12(10(8-16)14-11)21(18,19)15-6-4-5-7-15/h8,14H,3-7H2,1-2H3
InChIKeyNZGRCJQTDMNYHI-UHFFFAOYSA-N
XLogP1.10
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,5-dimethyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-3-carboxylate
CID 20923402
ethyl 3,5-dimethyl-4-[(2-oxoazepan-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylate
CID 2738687
Ethyl 5-formyl-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 606859
ethyl 4-ethyl-5-formyl-3-methyl-1H-pyrrole-2-carboxylate
CID 343755
ethyl 4-(chlorosulfonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2776544
Ethyl 5-[(acetyloxy)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 602128
1H-Pyrrole-2-carboxylic acid ethyl ester, 4-[(cyclohexylmethanesulfonylamino)methyl]-3,5-dimethyl-
CID 1279143
ethyl 5-[(acetyloxy)methyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate
CID 683250
ethyl 5-(acetoxymethyl)-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 3269152
Ethyl 3,4-diethyl-5-formyl-pyrrole-2-carboxylate
CID 11322040
ethyl 4-[(2,5-difluoroanilino)sulfonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53005250
ethyl 4-chlorosulfonyl-3-fluoro-5-methyl-1H-pyrrole-2-carboxylate
CID 117697011

Frequently Asked Questions

What is the IUPAC name of ethyl 5-formyl-3-methyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-formyl-3-methyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate (CID 86641314) is ethyl 5-formyl-3-methyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-formyl-3-methyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-formyl-3-methyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C=O)c(S(=O)(=O)N2CCCC2)c1C.
What is the InChIKey of ethyl 5-formyl-3-methyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate?
The InChIKey is NZGRCJQTDMNYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-3-20-13(17)11-9(2)12(10(8-16)14-11)21(18,19)15-6-4-5-7-15/h8,14H,3-7H2,1-2H3.
What are the key properties of ethyl 5-formyl-3-methyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate?
ethyl 5-formyl-3-methyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate has a molecular weight of 314.36 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-formyl-3-methyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 86641314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).