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

C11H11ClN2O2 — CID 170906245

IUPACmethyl (3R)-3-amino-3-(4-chloro-3-cyanophenyl)propanoate
SMILESCOC(=O)C[C@@H](N)c1ccc(Cl)c(C#N)c1
InChIInChI=1S/C11H11ClN2O2/c1-16-11(15)5-10(14)7-2-3-9(12)8(4-7)6-13/h2-4,10H,5,14H2,1H3/t10-/m1/s1
InChIKeySTRFMVZYIUFEOI-SNVBAGLBSA-N
MW238.67 g/mol
LogP1.77
Rot. Bonds3

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

methyl (3R)-3-amino-3-(4-chloro-3-cyanophenyl)propanoate (PubChem CID 170906245) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(4-chloro-3-cyanophenyl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(4-chloro-3-cyanophenyl)propanoate
PubChem CID170906245
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Namemethyl (3R)-3-amino-3-(4-chloro-3-cyanophenyl)propanoate
SMILESCOC(=O)C[C@@H](N)c1ccc(Cl)c(C#N)c1
InChIInChI=1S/C11H11ClN2O2/c1-16-11(15)5-10(14)7-2-3-9(12)8(4-7)6-13/h2-4,10H,5,14H2,1H3/t10-/m1/s1
InChIKeySTRFMVZYIUFEOI-SNVBAGLBSA-N
XLogP1.77
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (3R)-3-amino-3-(4-chloro-3-cyanophenyl)propanoate 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

methyl 3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 44630877
methyl 3-amino-3-(3-bromo-4-chlorophenyl)propanoate
CID 115563535
methyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 78974753
methyl 3-amino-3-(4-cyanophenyl)propanoate
CID 2769464
methyl (3R)-3-amino-3-(3-chloro-4-fluorophenyl)propanoate
CID 79021226
methyl 3-amino-3-(3-cyanophenyl)propanoate
CID 163277397
methyl 3-(4-chloro-3-cyanophenyl)-2,3-dihydroxypropanoate
CID 171864068
5-[(1R)-1-aminobutyl]-2-chlorobenzonitrile
CID 131106150
methyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate
CID 171251442
methyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171251443
methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride
CID 137346948
3-amino-3-(3-cyano-4-methoxyphenyl)propanoic acid
CID 84787331

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(4-chloro-3-cyanophenyl)propanoate?
The IUPAC name of methyl (3R)-3-amino-3-(4-chloro-3-cyanophenyl)propanoate (CID 170906245) is methyl (3R)-3-amino-3-(4-chloro-3-cyanophenyl)propanoate.
What is the SMILES notation for methyl (3R)-3-amino-3-(4-chloro-3-cyanophenyl)propanoate?
The canonical SMILES for methyl (3R)-3-amino-3-(4-chloro-3-cyanophenyl)propanoate is COC(=O)C[C@@H](N)c1ccc(Cl)c(C#N)c1.
What is the InChIKey of methyl (3R)-3-amino-3-(4-chloro-3-cyanophenyl)propanoate?
The InChIKey is STRFMVZYIUFEOI-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c1-16-11(15)5-10(14)7-2-3-9(12)8(4-7)6-13/h2-4,10H,5,14H2,1H3/t10-/m1/s1.
What are the key properties of methyl (3R)-3-amino-3-(4-chloro-3-cyanophenyl)propanoate?
methyl (3R)-3-amino-3-(4-chloro-3-cyanophenyl)propanoate has a molecular weight of 238.67 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-(4-chloro-3-cyanophenyl)propanoate is sourced from PubChem (CID 170906245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).