methyl 3-amino-3-(4-cyanophenyl)propanoate

C11H12N2O2 — CID 2769464

IUPACmethyl 3-amino-3-(4-cyanophenyl)propanoate
SMILESCOC(=O)CC(N)c1ccc(C#N)cc1
InChIInChI=1S/C11H12N2O2/c1-15-11(14)6-10(13)9-4-2-8(7-12)3-5-9/h2-5,10H,6,13H2,1H3
InChIKeyMCVVLUVORCVZDX-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.12
Rot. Bonds3

About methyl 3-amino-3-(4-cyanophenyl)propanoate

methyl 3-amino-3-(4-cyanophenyl)propanoate (PubChem CID 2769464) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is methyl 3-amino-3-(4-cyanophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-amino-3-(4-cyanophenyl)propanoate
PubChem CID2769464
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Namemethyl 3-amino-3-(4-cyanophenyl)propanoate
SMILESCOC(=O)CC(N)c1ccc(C#N)cc1
InChIInChI=1S/C11H12N2O2/c1-15-11(14)6-10(13)9-4-2-8(7-12)3-5-9/h2-5,10H,6,13H2,1H3
InChIKeyMCVVLUVORCVZDX-UHFFFAOYSA-N
XLogP1.12
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 3-amino-3-(4-cyanophenyl)propanoate
CID 23109929
methyl 3-amino-3-(3-cyanophenyl)propanoate
CID 163277397
methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473
methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride
CID 137346948
methyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate
CID 79018359
methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate
CID 171250582
methyl (3R)-3-amino-3-(4-chloro-3-cyanophenyl)propanoate
CID 170906245
methyl (3R)-3-amino-3-(4-ethoxyphenyl)propanoate;hydrochloride
CID 171246532
methyl (2R)-2-amino-2-(4-cyanophenyl)acetate
CID 58916884
methyl (3R)-3-amino-3-[4-(methoxymethyl)phenyl]propanoate
CID 79013708
methyl (3S)-3-amino-3-(4-nitrophenyl)propanoate;hydrochloride
CID 170900233
methyl 3-(4-cyanophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate
CID 3524598

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-(4-cyanophenyl)propanoate?
The IUPAC name of methyl 3-amino-3-(4-cyanophenyl)propanoate (CID 2769464) is methyl 3-amino-3-(4-cyanophenyl)propanoate.
What is the SMILES notation for methyl 3-amino-3-(4-cyanophenyl)propanoate?
The canonical SMILES for methyl 3-amino-3-(4-cyanophenyl)propanoate is COC(=O)CC(N)c1ccc(C#N)cc1.
What is the InChIKey of methyl 3-amino-3-(4-cyanophenyl)propanoate?
The InChIKey is MCVVLUVORCVZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-15-11(14)6-10(13)9-4-2-8(7-12)3-5-9/h2-5,10H,6,13H2,1H3.
What are the key properties of methyl 3-amino-3-(4-cyanophenyl)propanoate?
methyl 3-amino-3-(4-cyanophenyl)propanoate has a molecular weight of 204.23 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-(4-cyanophenyl)propanoate is sourced from PubChem (CID 2769464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).