(2R)-2-[3-[(Z)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid

C16H16N2O4 — CID 95592041

IUPAC(2R)-2-[3-[(Z)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid
SMILESC[C@@H](Oc1cccc(/C=C(/C#N)C(=O)NC2CC2)c1)C(=O)O
InChIInChI=1S/C16H16N2O4/c1-10(16(20)21)22-14-4-2-3-11(8-14)7-12(9-17)15(19)18-13-5-6-13/h2-4,7-8,10,13H,5-6H2,1H3,(H,18,19)(H,20,21)/b12-7-/t10-/m1/s1
InChIKeyHDWMNMYBLZIXCR-VPMLRQHESA-N
MW300.31 g/mol
LogP1.72
Rot. Bonds6

About (2R)-2-[3-[(Z)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid

(2R)-2-[3-[(Z)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid (PubChem CID 95592041) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is (2R)-2-[3-[(Z)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-[(Z)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid
PubChem CID95592041
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name(2R)-2-[3-[(Z)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid
SMILESC[C@@H](Oc1cccc(/C=C(/C#N)C(=O)NC2CC2)c1)C(=O)O
InChIInChI=1S/C16H16N2O4/c1-10(16(20)21)22-14-4-2-3-11(8-14)7-12(9-17)15(19)18-13-5-6-13/h2-4,7-8,10,13H,5-6H2,1H3,(H,18,19)(H,20,21)/b12-7-/t10-/m1/s1
InChIKeyHDWMNMYBLZIXCR-VPMLRQHESA-N
XLogP1.72
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[3-[(Z)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-2-cyano-N-cyclopropyl-3-(3-methoxyphenyl)prop-2-enamide
CID 35746506
(2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 801668
3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoic acid
CID 57397719
(E)-3-(4-anilinophenyl)-2-cyano-N-cyclopropylprop-2-enamide
CID 9045344
2-cyano-N-cyclohexyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4050122
(E)-3-[3,4-bis(phenylmethoxy)phenyl]-2-cyano-N-cyclopropylprop-2-enamide
CID 35746509
(Z)-2-cyano-N-cyclopentyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 7258087
(2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoate
CID 7276337
(E)-2-cyano-N-cyclopropyl-3-(3,4-difluorophenyl)prop-2-enamide
CID 8865669
(E)-2-cyano-N-cyclohexyl-3-pyridin-3-ylprop-2-enamide
CID 2688597
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
CID 67845599
(E)-2-cyano-N-cyclohexyl-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 7967070

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[(Z)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[3-[(Z)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid (CID 95592041) is (2R)-2-[3-[(Z)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[3-[(Z)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[3-[(Z)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid is C[C@@H](Oc1cccc(/C=C(/C#N)C(=O)NC2CC2)c1)C(=O)O.
What is the InChIKey of (2R)-2-[3-[(Z)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid?
The InChIKey is HDWMNMYBLZIXCR-VPMLRQHESA-N. The full InChI is InChI=1S/C16H16N2O4/c1-10(16(20)21)22-14-4-2-3-11(8-14)7-12(9-17)15(19)18-13-5-6-13/h2-4,7-8,10,13H,5-6H2,1H3,(H,18,19)(H,20,21)/b12-7-/t10-/m1/s1.
What are the key properties of (2R)-2-[3-[(Z)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid?
(2R)-2-[3-[(Z)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid has a molecular weight of 300.31 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[(Z)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid is sourced from PubChem (CID 95592041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).