ethyl 4-[[2-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate

C23H32N4O5 — CID 27968344

IUPACethyl 4-[[2-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)NC2CCN(C(=O)OCC)CC2)c1C
InChIInChI=1S/C23H32N4O5/c1-5-9-27-16(3)12-18(17(27)4)13-19(14-24)22(29)32-15-21(28)25-20-7-10-26(11-8-20)23(30)31-6-2/h12-13,20H,5-11,15H2,1-4H3,(H,25,28)/b19-13+
InChIKeyMUCJWPHSQGDUOE-CPNJWEJPSA-N
MW444.53 g/mol
LogP2.70
Rot. Bonds8

About ethyl 4-[[2-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate (PubChem CID 27968344) has the molecular formula C23H32N4O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is ethyl 4-[[2-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate
PubChem CID27968344
Molecular FormulaC23H32N4O5
Molecular Weight444.53 g/mol
Exact Mass444.24
IUPAC Nameethyl 4-[[2-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)NC2CCN(C(=O)OCC)CC2)c1C
InChIInChI=1S/C23H32N4O5/c1-5-9-27-16(3)12-18(17(27)4)13-19(14-24)22(29)32-15-21(28)25-20-7-10-26(11-8-20)23(30)31-6-2/h12-13,20H,5-11,15H2,1-4H3,(H,25,28)/b19-13+
InChIKeyMUCJWPHSQGDUOE-CPNJWEJPSA-N
XLogP2.70
TPSA113.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-[[2-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2650878
[2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 2652712
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7252409
[2-oxo-2-(propylamino)ethyl] (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2546641
[2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712794
[2-(azepan-1-yl)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 78502608
[2-(4-acetamidoanilino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 4033084
4-[[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]amino]-N-cyclohexylpiperidine-1-carboxamide
CID 134008184
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 4009598
[1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 18777551
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7819489
[2-(3,5-dimethoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 6183216

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate (CID 27968344) is ethyl 4-[[2-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate is CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)NC2CCN(C(=O)OCC)CC2)c1C.
What is the InChIKey of ethyl 4-[[2-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate?
The InChIKey is MUCJWPHSQGDUOE-CPNJWEJPSA-N. The full InChI is InChI=1S/C23H32N4O5/c1-5-9-27-16(3)12-18(17(27)4)13-19(14-24)22(29)32-15-21(28)25-20-7-10-26(11-8-20)23(30)31-6-2/h12-13,20H,5-11,15H2,1-4H3,(H,25,28)/b19-13+.
What are the key properties of ethyl 4-[[2-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 27968344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).