ethyl 5-[(2S)-2-cyano-3-cyclopropyl-3-oxopropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C16H18N2O4 — CID 98431729

IUPACethyl 5-[(2S)-2-cyano-3-cyclopropyl-3-oxopropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C#N)C(=O)C2CC2)c1C
InChIInChI=1S/C16H18N2O4/c1-4-22-16(21)12-8(2)13(18-9(12)3)15(20)11(7-17)14(19)10-5-6-10/h10-11,18H,4-6H2,1-3H3/t11-/m0/s1
InChIKeyZEDQQWGBZYPDPJ-NSHDSACASA-N
MW302.33 g/mol
LogP2.11
Rot. Bonds6

About ethyl 5-[(2S)-2-cyano-3-cyclopropyl-3-oxopropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(2S)-2-cyano-3-cyclopropyl-3-oxopropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 98431729) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl 5-[(2S)-2-cyano-3-cyclopropyl-3-oxopropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2S)-2-cyano-3-cyclopropyl-3-oxopropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID98431729
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Nameethyl 5-[(2S)-2-cyano-3-cyclopropyl-3-oxopropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C#N)C(=O)C2CC2)c1C
InChIInChI=1S/C16H18N2O4/c1-4-22-16(21)12-8(2)13(18-9(12)3)15(20)11(7-17)14(19)10-5-6-10/h10-11,18H,4-6H2,1-3H3/t11-/m0/s1
InChIKeyZEDQQWGBZYPDPJ-NSHDSACASA-N
XLogP2.11
TPSA100.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[(2R)-2-amino-3-ethoxy-3-oxopropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92858887
ethyl 2,4-dimethyl-5-(2-pyrrolidin-1-ylpropanoyl)-1H-pyrrole-3-carboxylate
CID 4877832
ethyl 5-[(2S)-2-cyclopentylsulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7398228
ethyl 5-[2-(azepan-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42911796
ethyl 2,4-dimethyl-5-[(2S)-2-(4-methylpiperidin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
CID 2580115
ethyl 5-[(2R)-2-cyclohexylsulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2560894
4-O-[(3R)-3-cyano-4-imino-2-oxopentyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7173029
ethyl 5-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51153259
ethyl 5-(cyclopropylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17411722
ethyl 5-[(2S)-2-(4-cyanophenoxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7503357
[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1S,2S)-2-methylcyclohexyl]azanium
CID 11924401
ethyl 4-[2-[cyclopropanecarbonyl(propan-2-yl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42800474

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2S)-2-cyano-3-cyclopropyl-3-oxopropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(2S)-2-cyano-3-cyclopropyl-3-oxopropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 98431729) is ethyl 5-[(2S)-2-cyano-3-cyclopropyl-3-oxopropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2S)-2-cyano-3-cyclopropyl-3-oxopropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2S)-2-cyano-3-cyclopropyl-3-oxopropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C#N)C(=O)C2CC2)c1C.
What is the InChIKey of ethyl 5-[(2S)-2-cyano-3-cyclopropyl-3-oxopropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is ZEDQQWGBZYPDPJ-NSHDSACASA-N. The full InChI is InChI=1S/C16H18N2O4/c1-4-22-16(21)12-8(2)13(18-9(12)3)15(20)11(7-17)14(19)10-5-6-10/h10-11,18H,4-6H2,1-3H3/t11-/m0/s1.
What are the key properties of ethyl 5-[(2S)-2-cyano-3-cyclopropyl-3-oxopropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(2S)-2-cyano-3-cyclopropyl-3-oxopropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2S)-2-cyano-3-cyclopropyl-3-oxopropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 98431729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).