[2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate

C18H21N3O3 — CID 7712794

IUPAC[2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
SMILESCc1cc(/C=C(\C#N)C(=O)OCC(=O)NC2CC2)c(C)n1C1CC1
InChIInChI=1S/C18H21N3O3/c1-11-7-13(12(2)21(11)16-5-6-16)8-14(9-19)18(23)24-10-17(22)20-15-3-4-15/h7-8,15-16H,3-6,10H2,1-2H3,(H,20,22)/b14-8+
InChIKeyCYIOCPDJJDGYLY-RIYZIHGNSA-N
MW327.38 g/mol
LogP2.17
Rot. Bonds6

About [2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate

[2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (PubChem CID 7712794) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
PubChem CID7712794
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
SMILESCc1cc(/C=C(\C#N)C(=O)OCC(=O)NC2CC2)c(C)n1C1CC1
InChIInChI=1S/C18H21N3O3/c1-11-7-13(12(2)21(11)16-5-6-16)8-14(9-19)18(23)24-10-17(22)20-15-3-4-15/h7-8,15-16H,3-6,10H2,1-2H3,(H,20,22)/b14-8+
InChIKeyCYIOCPDJJDGYLY-RIYZIHGNSA-N
XLogP2.17
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate with MolForge

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Related Compounds

(2-anilino-2-oxoethyl) (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712795
[2-(cyclopropylamino)-2-oxoethyl] 2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 4828987
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712735
[2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 2652712
[2-(cyclopentylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2650878
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712678
[2-(ethylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7961470
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7252409
ethyl 4-[[2-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate
CID 27968344
[2-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712766
[2-(N-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712765
phenacyl (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7961499

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (CID 7712794) is [2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is Cc1cc(/C=C(\C#N)C(=O)OCC(=O)NC2CC2)c(C)n1C1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The InChIKey is CYIOCPDJJDGYLY-RIYZIHGNSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-11-7-13(12(2)21(11)16-5-6-16)8-14(9-19)18(23)24-10-17(22)20-15-3-4-15/h7-8,15-16H,3-6,10H2,1-2H3,(H,20,22)/b14-8+.
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
[2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate has a molecular weight of 327.38 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 7712794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).