tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate

C20H29FN2O3 — CID 66652988

IUPACtert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCN(Cc1ccc(C#N)cc1F)C(COC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H29FN2O3/c1-19(2,3)25-13-17(18(24)26-20(4,5)6)23(7)12-15-9-8-14(11-22)10-16(15)21/h8-10,17H,12-13H2,1-7H3
InChIKeyAUTQYEHDWDRCET-UHFFFAOYSA-N
MW364.46 g/mol
LogP3.65
Rot. Bonds6

About tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate

tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 66652988) has the molecular formula C20H29FN2O3 and a molecular weight of 364.46 g/mol. Its IUPAC name is tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
PubChem CID66652988
Molecular FormulaC20H29FN2O3
Molecular Weight364.46 g/mol
Exact Mass364.22
IUPAC Nametert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCN(Cc1ccc(C#N)cc1F)C(COC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H29FN2O3/c1-19(2,3)25-13-17(18(24)26-20(4,5)6)23(7)12-15-9-8-14(11-22)10-16(15)21/h8-10,17H,12-13H2,1-7H3
InChIKeyAUTQYEHDWDRCET-UHFFFAOYSA-N
XLogP3.65
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The IUPAC name of tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 66652988) is tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate.
What is the SMILES notation for tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The canonical SMILES for tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate is CN(Cc1ccc(C#N)cc1F)C(COC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The InChIKey is AUTQYEHDWDRCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O3/c1-19(2,3)25-13-17(18(24)26-20(4,5)6)23(7)12-15-9-8-14(11-22)10-16(15)21/h8-10,17H,12-13H2,1-7H3.
What are the key properties of tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 364.46 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 66652988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).