ethyl 1-(3-ethylsulfonylpropyl)-3-methylpyrrole-2-carboxylate

C13H21NO4S — CID 105421866

IUPACethyl 1-(3-ethylsulfonylpropyl)-3-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)ccn1CCCS(=O)(=O)CC
InChIInChI=1S/C13H21NO4S/c1-4-18-13(15)12-11(3)7-9-14(12)8-6-10-19(16,17)5-2/h7,9H,4-6,8,10H2,1-3H3
InChIKeyXBGJWDOGMDSTMD-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.80
Rot. Bonds7

About ethyl 1-(3-ethylsulfonylpropyl)-3-methylpyrrole-2-carboxylate

ethyl 1-(3-ethylsulfonylpropyl)-3-methylpyrrole-2-carboxylate (PubChem CID 105421866) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is ethyl 1-(3-ethylsulfonylpropyl)-3-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-ethylsulfonylpropyl)-3-methylpyrrole-2-carboxylate
PubChem CID105421866
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Nameethyl 1-(3-ethylsulfonylpropyl)-3-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)ccn1CCCS(=O)(=O)CC
InChIInChI=1S/C13H21NO4S/c1-4-18-13(15)12-11(3)7-9-14(12)8-6-10-19(16,17)5-2/h7,9H,4-6,8,10H2,1-3H3
InChIKeyXBGJWDOGMDSTMD-UHFFFAOYSA-N
XLogP1.80
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-methyl-1-pent-4-ynylpyrrole-2-carboxylate
CID 105421735
ethyl 3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrrole-2-carboxylate
CID 105421684
ethyl 1-(2-imidazol-1-ylethyl)-3-methylpyrrole-2-carboxylate
CID 105421743
ethyl 1-(2-chloroprop-2-enyl)-3-methylpyrrole-2-carboxylate
CID 105421842
ethyl 1-(2,3-dihydroxypropyl)-3-methylpyrrole-2-carboxylate
CID 105421719
ethyl 1-[(3-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421652
ethyl 3-amino-1-(4-ethoxy-4-oxobutyl)pyrrole-2-carboxylate;hydrochloride
CID 174500285
ethyl 1-formyl-3-methylpyrrole-2-carboxylate
CID 141045706
ethyl 3-fluoro-1-(2-fluoroethyl)pyrrole-2-carboxylate
CID 178045868
ethyl 3-methyl-1-(1,2-oxazol-5-ylmethyl)pyrrole-2-carboxylate
CID 105421696
ethyl 1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421801
ethyl 3-methyl-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylate
CID 105421687

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-ethylsulfonylpropyl)-3-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 1-(3-ethylsulfonylpropyl)-3-methylpyrrole-2-carboxylate (CID 105421866) is ethyl 1-(3-ethylsulfonylpropyl)-3-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-(3-ethylsulfonylpropyl)-3-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-(3-ethylsulfonylpropyl)-3-methylpyrrole-2-carboxylate is CCOC(=O)c1c(C)ccn1CCCS(=O)(=O)CC.
What is the InChIKey of ethyl 1-(3-ethylsulfonylpropyl)-3-methylpyrrole-2-carboxylate?
The InChIKey is XBGJWDOGMDSTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-4-18-13(15)12-11(3)7-9-14(12)8-6-10-19(16,17)5-2/h7,9H,4-6,8,10H2,1-3H3.
What are the key properties of ethyl 1-(3-ethylsulfonylpropyl)-3-methylpyrrole-2-carboxylate?
ethyl 1-(3-ethylsulfonylpropyl)-3-methylpyrrole-2-carboxylate has a molecular weight of 287.38 g/mol, XLogP of 1.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-ethylsulfonylpropyl)-3-methylpyrrole-2-carboxylate is sourced from PubChem (CID 105421866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).