2-[[(Z)-2-cyano-3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid

C17H25N3O5 — CID 108831032

IUPAC2-[[(Z)-2-cyano-3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
SMILESCCOC(=O)C1CCN(C(=O)/C(C#N)=C\NC(C(=O)O)C(C)C)CC1
InChIInChI=1S/C17H25N3O5/c1-4-25-17(24)12-5-7-20(8-6-12)15(21)13(9-18)10-19-14(11(2)3)16(22)23/h10-12,14,19H,4-8H2,1-3H3,(H,22,23)/b13-10-
InChIKeyFAGBCWPPVOHSNZ-RAXLEYEMSA-N
MW351.40 g/mol
LogP0.89
Rot. Bonds7

About 2-[[(Z)-2-cyano-3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid

2-[[(Z)-2-cyano-3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid (PubChem CID 108831032) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
PubChem CID108831032
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name2-[[(Z)-2-cyano-3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
SMILESCCOC(=O)C1CCN(C(=O)/C(C#N)=C\NC(C(=O)O)C(C)C)CC1
InChIInChI=1S/C17H25N3O5/c1-4-25-17(24)12-5-7-20(8-6-12)15(21)13(9-18)10-19-14(11(2)3)16(22)23/h10-12,14,19H,4-8H2,1-3H3,(H,22,23)/b13-10-
InChIKeyFAGBCWPPVOHSNZ-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-(4-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]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

ethyl 1-[(Z)-2-cyano-3-(cyclopentylamino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831005
ethyl 1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831036
ethyl 1-[(Z)-2-cyano-3-(3-ethoxypropylamino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831001
ethyl 1-[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831245
ethyl 1-[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
CID 108831009
ethyl 1-[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831022
ethyl 1-[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831135
ethyl 1-[(Z)-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831262
ethyl 1-[(Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831190
ethyl 1-[(Z)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831144
ethyl 1-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 108830995
ethyl 1-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
CID 108831020

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid (CID 108831032) is 2-[[(Z)-2-cyano-3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid is CCOC(=O)C1CCN(C(=O)/C(C#N)=C\NC(C(=O)O)C(C)C)CC1.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid?
The InChIKey is FAGBCWPPVOHSNZ-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-4-25-17(24)12-5-7-20(8-6-12)15(21)13(9-18)10-19-14(11(2)3)16(22)23/h10-12,14,19H,4-8H2,1-3H3,(H,22,23)/b13-10-.
What are the key properties of 2-[[(Z)-2-cyano-3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid?
2-[[(Z)-2-cyano-3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]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-(4-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 108831032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).