methyl (2S)-2-[(3-cyanophenyl)methylamino]-3,3-dimethylbutanoate

C15H20N2O2 — CID 71969485

IUPACmethyl (2S)-2-[(3-cyanophenyl)methylamino]-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](NCc1cccc(C#N)c1)C(C)(C)C
InChIInChI=1S/C15H20N2O2/c1-15(2,3)13(14(18)19-4)17-10-12-7-5-6-11(8-12)9-16/h5-8,13,17H,10H2,1-4H3/t13-/m1/s1
InChIKeyKGEPEZHERGIMMS-CYBMUJFWSA-N
MW260.34 g/mol
LogP2.24
Rot. Bonds4

About methyl (2S)-2-[(3-cyanophenyl)methylamino]-3,3-dimethylbutanoate

methyl (2S)-2-[(3-cyanophenyl)methylamino]-3,3-dimethylbutanoate (PubChem CID 71969485) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is methyl (2S)-2-[(3-cyanophenyl)methylamino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-cyanophenyl)methylamino]-3,3-dimethylbutanoate
PubChem CID71969485
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Namemethyl (2S)-2-[(3-cyanophenyl)methylamino]-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](NCc1cccc(C#N)c1)C(C)(C)C
InChIInChI=1S/C15H20N2O2/c1-15(2,3)13(14(18)19-4)17-10-12-7-5-6-11(8-12)9-16/h5-8,13,17H,10H2,1-4H3/t13-/m1/s1
InChIKeyKGEPEZHERGIMMS-CYBMUJFWSA-N
XLogP2.24
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-cyanophenyl)methylamino]-3,3-dimethylbutanoate?
The IUPAC name of methyl (2S)-2-[(3-cyanophenyl)methylamino]-3,3-dimethylbutanoate (CID 71969485) is methyl (2S)-2-[(3-cyanophenyl)methylamino]-3,3-dimethylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(3-cyanophenyl)methylamino]-3,3-dimethylbutanoate?
The canonical SMILES for methyl (2S)-2-[(3-cyanophenyl)methylamino]-3,3-dimethylbutanoate is COC(=O)[C@@H](NCc1cccc(C#N)c1)C(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(3-cyanophenyl)methylamino]-3,3-dimethylbutanoate?
The InChIKey is KGEPEZHERGIMMS-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-15(2,3)13(14(18)19-4)17-10-12-7-5-6-11(8-12)9-16/h5-8,13,17H,10H2,1-4H3/t13-/m1/s1.
What are the key properties of methyl (2S)-2-[(3-cyanophenyl)methylamino]-3,3-dimethylbutanoate?
methyl (2S)-2-[(3-cyanophenyl)methylamino]-3,3-dimethylbutanoate has a molecular weight of 260.34 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-cyanophenyl)methylamino]-3,3-dimethylbutanoate is sourced from PubChem (CID 71969485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).