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

C17H25N3O5 — CID 108845571

IUPAC2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCCOC(=O)C1CCCN(/C=C(/C#N)C(=O)NC(C(=O)O)C(C)C)C1
InChIInChI=1S/C17H25N3O5/c1-4-25-17(24)12-6-5-7-20(9-12)10-13(8-18)15(21)19-14(11(2)3)16(22)23/h10-12,14H,4-7,9H2,1-3H3,(H,19,21)(H,22,23)/b13-10-
InChIKeyUJGJPQBXSRHHNA-RAXLEYEMSA-N
MW351.40 g/mol
LogP0.89
Rot. Bonds7

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

2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]-3-methylbutanoic acid (PubChem CID 108845571) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]-3-methylbutanoic acid
PubChem CID108845571
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCCOC(=O)C1CCCN(/C=C(/C#N)C(=O)NC(C(=O)O)C(C)C)C1
InChIInChI=1S/C17H25N3O5/c1-4-25-17(24)12-6-5-7-20(9-12)10-13(8-18)15(21)19-14(11(2)3)16(22)23/h10-12,14H,4-7,9H2,1-3H3,(H,19,21)(H,22,23)/b13-10-
InChIKeyUJGJPQBXSRHHNA-RAXLEYEMSA-N
XLogP0.89
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 50.89
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]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]acetic acid
CID 108844079
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)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845565
ethyl 1-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]piperidine-3-carboxylate
CID 108851166
ethyl 1-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]piperidine-3-carboxylate
CID 108841883
ethyl 1-[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate
CID 108856378
ethyl 1-[(Z)-2-cyano-3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]piperidine-3-carboxylate
CID 108858243
ethyl 1-[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate
CID 108850047
2-[[(Z)-2-cyano-3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108831032
ethyl 1-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 108854395
ethyl (3R)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-3-carboxylate
CID 81426190

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]-3-methylbutanoic acid (CID 108845571) is 2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]-3-methylbutanoic acid is CCOC(=O)C1CCCN(/C=C(/C#N)C(=O)NC(C(=O)O)C(C)C)C1.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]-3-methylbutanoic acid?
The InChIKey is UJGJPQBXSRHHNA-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-4-25-17(24)12-6-5-7-20(9-12)10-13(8-18)15(21)19-14(11(2)3)16(22)23/h10-12,14H,4-7,9H2,1-3H3,(H,19,21)(H,22,23)/b13-10-.
What are the key properties of 2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]-3-methylbutanoic acid?
2-[[(Z)-2-cyano-3-(3-ethoxycarbonylpiperidin-1-yl)prop-2-enoyl]amino]-3-methylbutanoic acid has a molecular weight of 351.40 g/mol, XLogP of 0.89, 7 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]-3-methylbutanoic acid is sourced from PubChem (CID 108845571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).