2-cyanoethyl 3-amino-3-phenylpropanoate

C12H14N2O2 — CID 139997071

IUPAC2-cyanoethyl 3-amino-3-phenylpropanoate
SMILESN#CCCOC(=O)CC(N)c1ccccc1
InChIInChI=1S/C12H14N2O2/c13-7-4-8-16-12(15)9-11(14)10-5-2-1-3-6-10/h1-3,5-6,11H,4,8-9,14H2
InChIKeyFPRQZKQMIYYXHP-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.53
Rot. Bonds5

About 2-cyanoethyl 3-amino-3-phenylpropanoate

2-cyanoethyl 3-amino-3-phenylpropanoate (PubChem CID 139997071) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 2-cyanoethyl 3-amino-3-phenylpropanoate.

Molecular Properties

Compound Name2-cyanoethyl 3-amino-3-phenylpropanoate
PubChem CID139997071
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name2-cyanoethyl 3-amino-3-phenylpropanoate
SMILESN#CCCOC(=O)CC(N)c1ccccc1
InChIInChI=1S/C12H14N2O2/c13-7-4-8-16-12(15)9-11(14)10-5-2-1-3-6-10/h1-3,5-6,11H,4,8-9,14H2
InChIKeyFPRQZKQMIYYXHP-UHFFFAOYSA-N
XLogP1.53
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-cyanoethyl 3-amino-3-phenylpropanoate 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-cyanoethyl 2-phenylpropanoate
CID 172839466
pentyl 3-amino-3-phenylpropanoate;hydrochloride
CID 3071047
3-amino-N-(2-cyanoethyl)-N-cyclopropyl-3-phenylpropanamide
CID 54916242
methanesulfonic acid;methyl 3-amino-3-phenylpropanoate
CID 86623650
methylsulfonyl (3R)-3-amino-3-phenylpropanoate
CID 87900955
propyl 3-amino-3-(4-cyanophenyl)propanoate
CID 23109929
sodium 3-amino-3-phenylpropanoate
CID 67838286
methyl 3-amino-3-(3-cyanophenyl)propanoate
CID 163277397
3-phenylpropanoyl 3-amino-3-phenylpropanoate
CID 174426810
(2-fluorophenyl)methyl 3-amino-3-phenylpropanoate
CID 63933223
(2-methylpropan-2-yl)oxycarbonyl (3S)-3-amino-3-phenylpropanoate
CID 174500905
ethyl (3S)-3-amino-3-(4-phenylphenyl)propanoate
CID 29059678

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 3-amino-3-phenylpropanoate?
The IUPAC name of 2-cyanoethyl 3-amino-3-phenylpropanoate (CID 139997071) is 2-cyanoethyl 3-amino-3-phenylpropanoate.
What is the SMILES notation for 2-cyanoethyl 3-amino-3-phenylpropanoate?
The canonical SMILES for 2-cyanoethyl 3-amino-3-phenylpropanoate is N#CCCOC(=O)CC(N)c1ccccc1.
What is the InChIKey of 2-cyanoethyl 3-amino-3-phenylpropanoate?
The InChIKey is FPRQZKQMIYYXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c13-7-4-8-16-12(15)9-11(14)10-5-2-1-3-6-10/h1-3,5-6,11H,4,8-9,14H2.
What are the key properties of 2-cyanoethyl 3-amino-3-phenylpropanoate?
2-cyanoethyl 3-amino-3-phenylpropanoate has a molecular weight of 218.26 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 3-amino-3-phenylpropanoate is sourced from PubChem (CID 139997071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).