ethyl 4-(3-cyano-1,2-dihydroxypropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

C13H18N2O4 — CID 171901887

IUPACethyl 4-(3-cyano-1,2-dihydroxypropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(O)C(O)CC#N)c1C
InChIInChI=1S/C13H18N2O4/c1-4-19-13(18)11-7(2)10(8(3)15-11)12(17)9(16)5-6-14/h9,12,15-17H,4-5H2,1-3H3
InChIKeyFBVQLPNHHSLZOW-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.12
Rot. Bonds5

About ethyl 4-(3-cyano-1,2-dihydroxypropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-(3-cyano-1,2-dihydroxypropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 171901887) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is ethyl 4-(3-cyano-1,2-dihydroxypropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-cyano-1,2-dihydroxypropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID171901887
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Nameethyl 4-(3-cyano-1,2-dihydroxypropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(O)C(O)CC#N)c1C
InChIInChI=1S/C13H18N2O4/c1-4-19-13(18)11-7(2)10(8(3)15-11)12(17)9(16)5-6-14/h9,12,15-17H,4-5H2,1-3H3
InChIKeyFBVQLPNHHSLZOW-UHFFFAOYSA-N
XLogP1.12
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2,3-dihydroxypropanoic acid
CID 170824878
ethyl 4-(1,3-diamino-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 170876022
ethyl 4-(cyanomethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 81423317
(E)-2-cyano-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid
CID 44718597
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)thallium
CID 10951554
ethyl 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)sulfanyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 11451371
CID 171535763
CID 171535763
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2663167
ethyl (4R)-6-[[4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carbonyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7915081
2-(4-ethoxyphenoxy)ethyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7571128
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)iminoazanide
CID 134836459
diethyl 5-[4-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-4-oxobutanoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 5079460

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-cyano-1,2-dihydroxypropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(3-cyano-1,2-dihydroxypropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 171901887) is ethyl 4-(3-cyano-1,2-dihydroxypropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(3-cyano-1,2-dihydroxypropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(3-cyano-1,2-dihydroxypropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(O)C(O)CC#N)c1C.
What is the InChIKey of ethyl 4-(3-cyano-1,2-dihydroxypropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is FBVQLPNHHSLZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-4-19-13(18)11-7(2)10(8(3)15-11)12(17)9(16)5-6-14/h9,12,15-17H,4-5H2,1-3H3.
What are the key properties of ethyl 4-(3-cyano-1,2-dihydroxypropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-(3-cyano-1,2-dihydroxypropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 266.30 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-cyano-1,2-dihydroxypropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 171901887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).