methyl (2R)-2-[(3-cyanophenyl)methylamino]propanoate

C12H14N2O2 — CID 82675558

IUPACmethyl (2R)-2-[(3-cyanophenyl)methylamino]propanoate
SMILESCOC(=O)[C@@H](C)NCc1cccc(C#N)c1
InChIInChI=1S/C12H14N2O2/c1-9(12(15)16-2)14-8-11-5-3-4-10(6-11)7-13/h3-6,9,14H,8H2,1-2H3/t9-/m1/s1
InChIKeyIQJUHAYJXAXIHH-SECBINFHSA-N
MW218.26 g/mol
LogP1.21
Rot. Bonds4

About methyl (2R)-2-[(3-cyanophenyl)methylamino]propanoate

methyl (2R)-2-[(3-cyanophenyl)methylamino]propanoate (PubChem CID 82675558) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is methyl (2R)-2-[(3-cyanophenyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(3-cyanophenyl)methylamino]propanoate
PubChem CID82675558
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namemethyl (2R)-2-[(3-cyanophenyl)methylamino]propanoate
SMILESCOC(=O)[C@@H](C)NCc1cccc(C#N)c1
InChIInChI=1S/C12H14N2O2/c1-9(12(15)16-2)14-8-11-5-3-4-10(6-11)7-13/h3-6,9,14H,8H2,1-2H3/t9-/m1/s1
InChIKeyIQJUHAYJXAXIHH-SECBINFHSA-N
XLogP1.21
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(3-cyanophenyl)methylamino]propanoate?
The IUPAC name of methyl (2R)-2-[(3-cyanophenyl)methylamino]propanoate (CID 82675558) is methyl (2R)-2-[(3-cyanophenyl)methylamino]propanoate.
What is the SMILES notation for methyl (2R)-2-[(3-cyanophenyl)methylamino]propanoate?
The canonical SMILES for methyl (2R)-2-[(3-cyanophenyl)methylamino]propanoate is COC(=O)[C@@H](C)NCc1cccc(C#N)c1.
What is the InChIKey of methyl (2R)-2-[(3-cyanophenyl)methylamino]propanoate?
The InChIKey is IQJUHAYJXAXIHH-SECBINFHSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-9(12(15)16-2)14-8-11-5-3-4-10(6-11)7-13/h3-6,9,14H,8H2,1-2H3/t9-/m1/s1.
What are the key properties of methyl (2R)-2-[(3-cyanophenyl)methylamino]propanoate?
methyl (2R)-2-[(3-cyanophenyl)methylamino]propanoate has a molecular weight of 218.26 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(3-cyanophenyl)methylamino]propanoate is sourced from PubChem (CID 82675558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).