methyl (3S)-3-amino-3-(4-cyanophenyl)-2,2-dimethylpropanoate

C13H16N2O2 — CID 171245582

IUPACmethyl (3S)-3-amino-3-(4-cyanophenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](N)c1ccc(C#N)cc1
InChIInChI=1S/C13H16N2O2/c1-13(2,12(16)17-3)11(15)10-6-4-9(8-14)5-7-10/h4-7,11H,15H2,1-3H3/t11-/m0/s1
InChIKeyQAJBOPHLOKRUGF-NSHDSACASA-N
MW232.28 g/mol
LogP1.76
Rot. Bonds3

About methyl (3S)-3-amino-3-(4-cyanophenyl)-2,2-dimethylpropanoate

methyl (3S)-3-amino-3-(4-cyanophenyl)-2,2-dimethylpropanoate (PubChem CID 171245582) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(4-cyanophenyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(4-cyanophenyl)-2,2-dimethylpropanoate
PubChem CID171245582
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Namemethyl (3S)-3-amino-3-(4-cyanophenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](N)c1ccc(C#N)cc1
InChIInChI=1S/C13H16N2O2/c1-13(2,12(16)17-3)11(15)10-6-4-9(8-14)5-7-10/h4-7,11H,15H2,1-3H3/t11-/m0/s1
InChIKeyQAJBOPHLOKRUGF-NSHDSACASA-N
XLogP1.76
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
methyl 4-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride
CID 171243855
methyl (2R)-2-amino-2-(4-cyanophenyl)acetate
CID 58916884
methyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate;hydrochloride
CID 171249298
methyl 3-amino-3-(3,4-dimethoxyphenyl)-2,2-dimethylpropanoate
CID 116940265
methyl 3-amino-3-(3,4-difluorophenyl)-2,2-dimethylpropanoate
CID 116940287
methyl (3S)-3-amino-2,2-dimethyl-3-(4-pyrrolidin-1-ylphenyl)propanoate
CID 171252016
methyl (3R)-3-amino-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171243427
ethyl (3R)-3-amino-3-(4-cyanophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171238868
methyl (3S)-3-amino-3-(furan-3-yl)-2,2-dimethylpropanoate
CID 171250455
methyl 3-amino-3-(4-cyanophenyl)propanoate
CID 2769464
methyl (3R)-3-amino-3-(4-methoxy-3-methylphenyl)-2,2-dimethylpropanoate
CID 171244192

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(4-cyanophenyl)-2,2-dimethylpropanoate?
The IUPAC name of methyl (3S)-3-amino-3-(4-cyanophenyl)-2,2-dimethylpropanoate (CID 171245582) is methyl (3S)-3-amino-3-(4-cyanophenyl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-(4-cyanophenyl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl (3S)-3-amino-3-(4-cyanophenyl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)[C@@H](N)c1ccc(C#N)cc1.
What is the InChIKey of methyl (3S)-3-amino-3-(4-cyanophenyl)-2,2-dimethylpropanoate?
The InChIKey is QAJBOPHLOKRUGF-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O2/c1-13(2,12(16)17-3)11(15)10-6-4-9(8-14)5-7-10/h4-7,11H,15H2,1-3H3/t11-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-(4-cyanophenyl)-2,2-dimethylpropanoate?
methyl (3S)-3-amino-3-(4-cyanophenyl)-2,2-dimethylpropanoate has a molecular weight of 232.28 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(4-cyanophenyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 171245582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).