methyl (2S)-2-amino-2-(2-cyanophenyl)acetate

C10H10N2O2 — CID 130692626

IUPACmethyl (2S)-2-amino-2-(2-cyanophenyl)acetate
SMILESCOC(=O)[C@@H](N)c1ccccc1C#N
InChIInChI=1S/C10H10N2O2/c1-14-10(13)9(12)8-5-3-2-4-7(8)6-11/h2-5,9H,12H2,1H3/t9-/m0/s1
InChIKeyXJADCQGYMHLLMO-VIFPVBQESA-N
MW190.20 g/mol
LogP0.73
Rot. Bonds2

About methyl (2S)-2-amino-2-(2-cyanophenyl)acetate

methyl (2S)-2-amino-2-(2-cyanophenyl)acetate (PubChem CID 130692626) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-(2-cyanophenyl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-(2-cyanophenyl)acetate
PubChem CID130692626
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Namemethyl (2S)-2-amino-2-(2-cyanophenyl)acetate
SMILESCOC(=O)[C@@H](N)c1ccccc1C#N
InChIInChI=1S/C10H10N2O2/c1-14-10(13)9(12)8-5-3-2-4-7(8)6-11/h2-5,9H,12H2,1H3/t9-/m0/s1
InChIKeyXJADCQGYMHLLMO-VIFPVBQESA-N
XLogP0.73
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-amino-2-oxopropyl)benzonitrile
CID 55294703
methyl (2R)-2-amino-2-(2-iodophenyl)acetate;hydrochloride
CID 171230140
2-[amino(hydroxy)methyl]benzonitrile
CID 22991713
diethyl 2-(2-cyanophenyl)propanedioate
CID 13050091
methyl 2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 86767617
methyl 2-(2-cyanophenoxy)propanoate
CID 21465360
ethyl 2-(2-cyanophenyl)-2-hydroxyacetate
CID 75251664
methyl (2S)-2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 171198321
2-(1-amino-2-hydroxypropyl)benzonitrile
CID 55294755
methyl (2S)-2-amino-2-naphthalen-1-ylacetate;hydrochloride
CID 171212058
2-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride
CID 171267325
methyl (2R)-2-amino-2-(4-cyanophenyl)acetate
CID 58916884

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-(2-cyanophenyl)acetate?
The IUPAC name of methyl (2S)-2-amino-2-(2-cyanophenyl)acetate (CID 130692626) is methyl (2S)-2-amino-2-(2-cyanophenyl)acetate.
What is the SMILES notation for methyl (2S)-2-amino-2-(2-cyanophenyl)acetate?
The canonical SMILES for methyl (2S)-2-amino-2-(2-cyanophenyl)acetate is COC(=O)[C@@H](N)c1ccccc1C#N.
What is the InChIKey of methyl (2S)-2-amino-2-(2-cyanophenyl)acetate?
The InChIKey is XJADCQGYMHLLMO-VIFPVBQESA-N. The full InChI is InChI=1S/C10H10N2O2/c1-14-10(13)9(12)8-5-3-2-4-7(8)6-11/h2-5,9H,12H2,1H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-amino-2-(2-cyanophenyl)acetate?
methyl (2S)-2-amino-2-(2-cyanophenyl)acetate has a molecular weight of 190.20 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-(2-cyanophenyl)acetate is sourced from PubChem (CID 130692626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).