methyl (2R)-2-[(4-cyanophenyl)methylamino]-2-(2,5-difluorophenyl)propanoate

C18H16F2N2O2 — CID 95148207

IUPACmethyl (2R)-2-[(4-cyanophenyl)methylamino]-2-(2,5-difluorophenyl)propanoate
SMILESCOC(=O)[C@](C)(NCc1ccc(C#N)cc1)c1cc(F)ccc1F
InChIInChI=1S/C18H16F2N2O2/c1-18(17(23)24-2,15-9-14(19)7-8-16(15)20)22-11-13-5-3-12(10-21)4-6-13/h3-9,22H,11H2,1-2H3/t18-/m1/s1
InChIKeyZGSOFMDKVUYEPQ-GOSISDBHSA-N
MW330.33 g/mol
LogP3.01
Rot. Bonds5

About methyl (2R)-2-[(4-cyanophenyl)methylamino]-2-(2,5-difluorophenyl)propanoate

methyl (2R)-2-[(4-cyanophenyl)methylamino]-2-(2,5-difluorophenyl)propanoate (PubChem CID 95148207) has the molecular formula C18H16F2N2O2 and a molecular weight of 330.33 g/mol. Its IUPAC name is methyl (2R)-2-[(4-cyanophenyl)methylamino]-2-(2,5-difluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(4-cyanophenyl)methylamino]-2-(2,5-difluorophenyl)propanoate
PubChem CID95148207
Molecular FormulaC18H16F2N2O2
Molecular Weight330.33 g/mol
Exact Mass330.12
IUPAC Namemethyl (2R)-2-[(4-cyanophenyl)methylamino]-2-(2,5-difluorophenyl)propanoate
SMILESCOC(=O)[C@](C)(NCc1ccc(C#N)cc1)c1cc(F)ccc1F
InChIInChI=1S/C18H16F2N2O2/c1-18(17(23)24-2,15-9-14(19)7-8-16(15)20)22-11-13-5-3-12(10-21)4-6-13/h3-9,22H,11H2,1-2H3/t18-/m1/s1
InChIKeyZGSOFMDKVUYEPQ-GOSISDBHSA-N
XLogP3.01
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(4-cyanophenyl)methylamino]-2-(2,5-difluorophenyl)propanoate?
The IUPAC name of methyl (2R)-2-[(4-cyanophenyl)methylamino]-2-(2,5-difluorophenyl)propanoate (CID 95148207) is methyl (2R)-2-[(4-cyanophenyl)methylamino]-2-(2,5-difluorophenyl)propanoate.
What is the SMILES notation for methyl (2R)-2-[(4-cyanophenyl)methylamino]-2-(2,5-difluorophenyl)propanoate?
The canonical SMILES for methyl (2R)-2-[(4-cyanophenyl)methylamino]-2-(2,5-difluorophenyl)propanoate is COC(=O)[C@](C)(NCc1ccc(C#N)cc1)c1cc(F)ccc1F.
What is the InChIKey of methyl (2R)-2-[(4-cyanophenyl)methylamino]-2-(2,5-difluorophenyl)propanoate?
The InChIKey is ZGSOFMDKVUYEPQ-GOSISDBHSA-N. The full InChI is InChI=1S/C18H16F2N2O2/c1-18(17(23)24-2,15-9-14(19)7-8-16(15)20)22-11-13-5-3-12(10-21)4-6-13/h3-9,22H,11H2,1-2H3/t18-/m1/s1.
What are the key properties of methyl (2R)-2-[(4-cyanophenyl)methylamino]-2-(2,5-difluorophenyl)propanoate?
methyl (2R)-2-[(4-cyanophenyl)methylamino]-2-(2,5-difluorophenyl)propanoate has a molecular weight of 330.33 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(4-cyanophenyl)methylamino]-2-(2,5-difluorophenyl)propanoate is sourced from PubChem (CID 95148207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).