2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]acetic acid

C14H19N3O5 — CID 108844079

IUPAC2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]acetic acid
SMILESCCOC(=O)C1CCCN(/C=C(/C#N)C(=O)NCC(=O)O)C1
InChIInChI=1S/C14H19N3O5/c1-2-22-14(21)10-4-3-5-17(8-10)9-11(6-15)13(20)16-7-12(18)19/h9-10H,2-5,7-8H2,1H3,(H,16,20)(H,18,19)/b11-9-
InChIKeyJJIBNEZAWOZCGI-LUAWRHEFSA-N
MW309.32 g/mol
LogP-0.13
Rot. Bonds6

About 2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]acetic acid

2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]acetic acid (PubChem CID 108844079) has the molecular formula C14H19N3O5 and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]acetic acid
PubChem CID108844079
Molecular FormulaC14H19N3O5
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]acetic acid
SMILESCCOC(=O)C1CCCN(/C=C(/C#N)C(=O)NCC(=O)O)C1
InChIInChI=1S/C14H19N3O5/c1-2-22-14(21)10-4-3-5-17(8-10)9-11(6-15)13(20)16-7-12(18)19/h9-10H,2-5,7-8H2,1H3,(H,16,20)(H,18,19)/b11-9-
InChIKeyJJIBNEZAWOZCGI-LUAWRHEFSA-N
XLogP-0.13
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]acetic acid with MolForge

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Related Compounds

ethyl 1-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]piperidine-3-carboxylate
CID 108835555
ethyl 1-[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate
CID 108837793
2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845571
ethyl 1-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]piperidine-3-carboxylate
CID 108851166
ethyl 1-[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate
CID 108856378
ethyl 1-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]piperidine-3-carboxylate
CID 108841883
ethyl 1-[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate
CID 108850047
ethyl 1-[(Z)-2-cyano-3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]piperidine-3-carboxylate
CID 108858243
ethyl 1-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 108854395
ethyl 1-[2-(cyanomethylamino)-2-oxoacetyl]piperidine-3-carboxylate
CID 43316014
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetic acid
CID 52903753
(Z)-N-butyl-2-cyano-3-pyrrolidin-1-ylprop-2-enamide
CID 108833701

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]acetic acid (CID 108844079) is 2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]acetic acid is CCOC(=O)C1CCCN(/C=C(/C#N)C(=O)NCC(=O)O)C1.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]acetic acid?
The InChIKey is JJIBNEZAWOZCGI-LUAWRHEFSA-N. The full InChI is InChI=1S/C14H19N3O5/c1-2-22-14(21)10-4-3-5-17(8-10)9-11(6-15)13(20)16-7-12(18)19/h9-10H,2-5,7-8H2,1H3,(H,16,20)(H,18,19)/b11-9-.
What are the key properties of 2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]acetic acid?
2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]acetic acid has a molecular weight of 309.32 g/mol, XLogP of -0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 108844079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).