(1-amino-2-cyano-1-phenylethyl) prop-2-enoate

C12H12N2O2 — CID 166665054

IUPAC(1-amino-2-cyano-1-phenylethyl) prop-2-enoate
SMILESC=CC(=O)OC(N)(CC#N)c1ccccc1
InChIInChI=1S/C12H12N2O2/c1-2-11(15)16-12(14,8-9-13)10-6-4-3-5-7-10/h2-7H,1,8,14H2
InChIKeyQXQGUCKBZXDUHA-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.44
Rot. Bonds4

About (1-amino-2-cyano-1-phenylethyl) prop-2-enoate

(1-amino-2-cyano-1-phenylethyl) prop-2-enoate (PubChem CID 166665054) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is (1-amino-2-cyano-1-phenylethyl) prop-2-enoate.

Molecular Properties

Compound Name(1-amino-2-cyano-1-phenylethyl) prop-2-enoate
PubChem CID166665054
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name(1-amino-2-cyano-1-phenylethyl) prop-2-enoate
SMILESC=CC(=O)OC(N)(CC#N)c1ccccc1
InChIInChI=1S/C12H12N2O2/c1-2-11(15)16-12(14,8-9-13)10-6-4-3-5-7-10/h2-7H,1,8,14H2
InChIKeyQXQGUCKBZXDUHA-UHFFFAOYSA-N
XLogP1.44
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-phenylpentan-3-yl prop-2-enoate
CID 22709184
(1-phenyl-1-phenylmethoxyethyl) prop-2-enoate
CID 175303935
2-phenyl-2-prop-2-enylpent-4-enenitrile
CID 10442696
(2-methyl-2-phenylpropyl) prop-2-enoate
CID 141318899
(3-phenyl-3-prop-2-enoyloxy-3-trichlorosilylpropyl) prop-2-enoate
CID 171535388
[2-phenyl-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate
CID 139685478
4,5-diamino-4,5-diphenylocta-1,7-diene-3,6-dione
CID 118555479
(3S)-3-amino-3-phenylbutanenitrile
CID 130848361
dimethyl-(1-phenyl-1-prop-2-enoyloxyethyl)-propylazanium
CID 158895838
(2-cyano-2-phenylethyl) prop-2-enoate
CID 67546992
methyl 3-cyano-2-hydroxy-2-phenylpropanoate
CID 131858436
[1-[2-(2-aminopropan-2-yl)phenyl]-1-prop-2-enoyloxyethyl] prop-2-enoate
CID 68900550

Frequently Asked Questions

What is the IUPAC name of (1-amino-2-cyano-1-phenylethyl) prop-2-enoate?
The IUPAC name of (1-amino-2-cyano-1-phenylethyl) prop-2-enoate (CID 166665054) is (1-amino-2-cyano-1-phenylethyl) prop-2-enoate.
What is the SMILES notation for (1-amino-2-cyano-1-phenylethyl) prop-2-enoate?
The canonical SMILES for (1-amino-2-cyano-1-phenylethyl) prop-2-enoate is C=CC(=O)OC(N)(CC#N)c1ccccc1.
What is the InChIKey of (1-amino-2-cyano-1-phenylethyl) prop-2-enoate?
The InChIKey is QXQGUCKBZXDUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-2-11(15)16-12(14,8-9-13)10-6-4-3-5-7-10/h2-7H,1,8,14H2.
What are the key properties of (1-amino-2-cyano-1-phenylethyl) prop-2-enoate?
(1-amino-2-cyano-1-phenylethyl) prop-2-enoate has a molecular weight of 216.24 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-2-cyano-1-phenylethyl) prop-2-enoate is sourced from PubChem (CID 166665054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).