ethyl 4-[2-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]piperazine-1-carboxylate

C21H29N3O5 — CID 8699192

IUPACethyl 4-[2-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COC(=O)/C=C/c2cc(C)n(C3CC3)c2C)CC1
InChIInChI=1S/C21H29N3O5/c1-4-28-21(27)23-11-9-22(10-12-23)19(25)14-29-20(26)8-5-17-13-15(2)24(16(17)3)18-6-7-18/h5,8,13,18H,4,6-7,9-12,14H2,1-3H3/b8-5+
InChIKeyLXMWLQWEKJVOMN-VMPITWQZSA-N
MW403.48 g/mol
LogP2.30
Rot. Bonds6

About ethyl 4-[2-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]piperazine-1-carboxylate

ethyl 4-[2-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]piperazine-1-carboxylate (PubChem CID 8699192) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is ethyl 4-[2-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]piperazine-1-carboxylate
PubChem CID8699192
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Nameethyl 4-[2-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COC(=O)/C=C/c2cc(C)n(C3CC3)c2C)CC1
InChIInChI=1S/C21H29N3O5/c1-4-28-21(27)23-11-9-22(10-12-23)19(25)14-29-20(26)8-5-17-13-15(2)24(16(17)3)18-6-7-18/h5,8,13,18H,4,6-7,9-12,14H2,1-3H3/b8-5+
InChIKeyLXMWLQWEKJVOMN-VMPITWQZSA-N
XLogP2.30
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate
CID 8698519
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698501
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698996
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8700135
[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8700392
[2-(4-bromoanilino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698419
[2-(4-acetylanilino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698874
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698981
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698512
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8699183
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 9476825
[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698650

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]piperazine-1-carboxylate (CID 8699192) is ethyl 4-[2-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)COC(=O)/C=C/c2cc(C)n(C3CC3)c2C)CC1.
What is the InChIKey of ethyl 4-[2-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]piperazine-1-carboxylate?
The InChIKey is LXMWLQWEKJVOMN-VMPITWQZSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-4-28-21(27)23-11-9-22(10-12-23)19(25)14-29-20(26)8-5-17-13-15(2)24(16(17)3)18-6-7-18/h5,8,13,18H,4,6-7,9-12,14H2,1-3H3/b8-5+.
What are the key properties of ethyl 4-[2-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]piperazine-1-carboxylate?
ethyl 4-[2-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]piperazine-1-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 8699192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).