2-[[(Z)-2-cyano-3-[4-(furan-2-carbonyl)piperazin-1-yl]prop-2-enoyl]amino]propanoic acid

C16H18N4O5 — CID 108844975

IUPAC2-[[(Z)-2-cyano-3-[4-(furan-2-carbonyl)piperazin-1-yl]prop-2-enoyl]amino]propanoic acid
SMILESCC(NC(=O)/C(C#N)=C\N1CCN(C(=O)c2ccco2)CC1)C(=O)O
InChIInChI=1S/C16H18N4O5/c1-11(16(23)24)18-14(21)12(9-17)10-19-4-6-20(7-5-19)15(22)13-3-2-8-25-13/h2-3,8,10-11H,4-7H2,1H3,(H,18,21)(H,23,24)/b12-10-
InChIKeyKOILWTNSFZXWPY-BENRWUELSA-N
MW346.34 g/mol
LogP0.03
Rot. Bonds5

About 2-[[(Z)-2-cyano-3-[4-(furan-2-carbonyl)piperazin-1-yl]prop-2-enoyl]amino]propanoic acid

2-[[(Z)-2-cyano-3-[4-(furan-2-carbonyl)piperazin-1-yl]prop-2-enoyl]amino]propanoic acid (PubChem CID 108844975) has the molecular formula C16H18N4O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-[4-(furan-2-carbonyl)piperazin-1-yl]prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-[4-(furan-2-carbonyl)piperazin-1-yl]prop-2-enoyl]amino]propanoic acid
PubChem CID108844975
Molecular FormulaC16H18N4O5
Molecular Weight346.34 g/mol
Exact Mass346.13
IUPAC Name2-[[(Z)-2-cyano-3-[4-(furan-2-carbonyl)piperazin-1-yl]prop-2-enoyl]amino]propanoic acid
SMILESCC(NC(=O)/C(C#N)=C\N1CCN(C(=O)c2ccco2)CC1)C(=O)O
InChIInChI=1S/C16H18N4O5/c1-11(16(23)24)18-14(21)12(9-17)10-19-4-6-20(7-5-19)15(22)13-3-2-8-25-13/h2-3,8,10-11H,4-7H2,1H3,(H,18,21)(H,23,24)/b12-10-
InChIKeyKOILWTNSFZXWPY-BENRWUELSA-N
XLogP0.03
TPSA126.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 50.03
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-(furan-2-carbonyl)piperazin-1-yl]prop-2-enoyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[4-(furan-2-carbonyl)piperazin-1-yl]prop-2-enamide
CID 108842741
(Z)-2-cyano-3-[4-(furan-2-carbonyl)piperazin-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108849078
(Z)-2-cyano-3-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822697
(Z)-2-cyano-3-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(2-methoxyethyl)prop-2-enamide
CID 108833486
(Z)-2-cyano-N-(2-cyanophenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]prop-2-enamide
CID 108826797
2-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)prop-2-enoyl]amino]propanoic acid
CID 108844709
2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 51305621
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796817
(Z)-3-(4-acetylpiperazin-1-yl)-N-benzyl-2-cyanoprop-2-enamide
CID 108842155
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119673057
2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(1-phenylethyl)propanamide
CID 46162177
4-tert-butyl-N-[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 38911698

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-[4-(furan-2-carbonyl)piperazin-1-yl]prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-[4-(furan-2-carbonyl)piperazin-1-yl]prop-2-enoyl]amino]propanoic acid (CID 108844975) is 2-[[(Z)-2-cyano-3-[4-(furan-2-carbonyl)piperazin-1-yl]prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-[4-(furan-2-carbonyl)piperazin-1-yl]prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-[4-(furan-2-carbonyl)piperazin-1-yl]prop-2-enoyl]amino]propanoic acid is CC(NC(=O)/C(C#N)=C\N1CCN(C(=O)c2ccco2)CC1)C(=O)O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-[4-(furan-2-carbonyl)piperazin-1-yl]prop-2-enoyl]amino]propanoic acid?
The InChIKey is KOILWTNSFZXWPY-BENRWUELSA-N. The full InChI is InChI=1S/C16H18N4O5/c1-11(16(23)24)18-14(21)12(9-17)10-19-4-6-20(7-5-19)15(22)13-3-2-8-25-13/h2-3,8,10-11H,4-7H2,1H3,(H,18,21)(H,23,24)/b12-10-.
What are the key properties of 2-[[(Z)-2-cyano-3-[4-(furan-2-carbonyl)piperazin-1-yl]prop-2-enoyl]amino]propanoic acid?
2-[[(Z)-2-cyano-3-[4-(furan-2-carbonyl)piperazin-1-yl]prop-2-enoyl]amino]propanoic acid has a molecular weight of 346.34 g/mol, XLogP of 0.03, 5 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-(furan-2-carbonyl)piperazin-1-yl]prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 108844975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).