benzyl 3-amino-3-cyanopropanoate

C11H12N2O2 — CID 77260012

IUPACbenzyl 3-amino-3-cyanopropanoate
SMILESN#CC(N)CC(=O)OCc1ccccc1
InChIInChI=1S/C11H12N2O2/c12-7-10(13)6-11(14)15-8-9-4-2-1-3-5-9/h1-5,10H,6,8,13H2
InChIKeyZAMCXKOWBUXAIQ-UHFFFAOYSA-N
MW204.23 g/mol
LogP0.97
Rot. Bonds4

About benzyl 3-amino-3-cyanopropanoate

benzyl 3-amino-3-cyanopropanoate (PubChem CID 77260012) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is benzyl 3-amino-3-cyanopropanoate.

Molecular Properties

Compound Namebenzyl 3-amino-3-cyanopropanoate
PubChem CID77260012
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Namebenzyl 3-amino-3-cyanopropanoate
SMILESN#CC(N)CC(=O)OCc1ccccc1
InChIInChI=1S/C11H12N2O2/c12-7-10(13)6-11(14)15-8-9-4-2-1-3-5-9/h1-5,10H,6,8,13H2
InChIKeyZAMCXKOWBUXAIQ-UHFFFAOYSA-N
XLogP0.97
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3S)-3-amino-4-cyanobutanoate
CID 57089489
benzyl 2-cyanoacetate
CID 560818
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl 4-amino-3-methylpentanoate
CID 174893438
benzyl (3S)-3-aminopentanoate
CID 89472657
benzyl 3-cyanopropanoate
CID 14568318
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,4-dimethylhexanoate
CID 123356915
dibenzyl 2-amino-3-hydroxypentanedioate
CID 150974929
benzyl 3-hydroxy-3-phenylpropanoate
CID 15466820
benzyl 2-aminoacetate
CID 122130027
bis(benzyl (3R)-3-aminobutanoate);sulfuric acid
CID 127256440

Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-3-cyanopropanoate?
The IUPAC name of benzyl 3-amino-3-cyanopropanoate (CID 77260012) is benzyl 3-amino-3-cyanopropanoate.
What is the SMILES notation for benzyl 3-amino-3-cyanopropanoate?
The canonical SMILES for benzyl 3-amino-3-cyanopropanoate is N#CC(N)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-amino-3-cyanopropanoate?
The InChIKey is ZAMCXKOWBUXAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c12-7-10(13)6-11(14)15-8-9-4-2-1-3-5-9/h1-5,10H,6,8,13H2.
What are the key properties of benzyl 3-amino-3-cyanopropanoate?
benzyl 3-amino-3-cyanopropanoate has a molecular weight of 204.23 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-3-cyanopropanoate is sourced from PubChem (CID 77260012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).