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

C19H27FN2O3 — CID 66652717

IUPACtert-butyl 2-[(4-cyano-2-fluorophenyl)methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCC(C)(C)OCC(NCc1ccc(C#N)cc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27FN2O3/c1-18(2,3)24-12-16(17(23)25-19(4,5)6)22-11-14-8-7-13(10-21)9-15(14)20/h7-9,16,22H,11-12H2,1-6H3
InChIKeyIQDMTAVFQGXHBE-UHFFFAOYSA-N
MW350.43 g/mol
LogP3.31
Rot. Bonds6

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

tert-butyl 2-[(4-cyano-2-fluorophenyl)methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 66652717) has the molecular formula C19H27FN2O3 and a molecular weight of 350.43 g/mol. Its IUPAC name is tert-butyl 2-[(4-cyano-2-fluorophenyl)methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[(4-cyano-2-fluorophenyl)methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
PubChem CID66652717
Molecular FormulaC19H27FN2O3
Molecular Weight350.43 g/mol
Exact Mass350.20
IUPAC Nametert-butyl 2-[(4-cyano-2-fluorophenyl)methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCC(C)(C)OCC(NCc1ccc(C#N)cc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27FN2O3/c1-18(2,3)24-12-16(17(23)25-19(4,5)6)22-11-14-8-7-13(10-21)9-15(14)20/h7-9,16,22H,11-12H2,1-6H3
InChIKeyIQDMTAVFQGXHBE-UHFFFAOYSA-N
XLogP3.31
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-cyano-2-fluorophenyl)methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The IUPAC name of tert-butyl 2-[(4-cyano-2-fluorophenyl)methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 66652717) is tert-butyl 2-[(4-cyano-2-fluorophenyl)methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate.
What is the SMILES notation for tert-butyl 2-[(4-cyano-2-fluorophenyl)methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The canonical SMILES for tert-butyl 2-[(4-cyano-2-fluorophenyl)methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate is CC(C)(C)OCC(NCc1ccc(C#N)cc1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(4-cyano-2-fluorophenyl)methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The InChIKey is IQDMTAVFQGXHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O3/c1-18(2,3)24-12-16(17(23)25-19(4,5)6)22-11-14-8-7-13(10-21)9-15(14)20/h7-9,16,22H,11-12H2,1-6H3.
What are the key properties of tert-butyl 2-[(4-cyano-2-fluorophenyl)methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
tert-butyl 2-[(4-cyano-2-fluorophenyl)methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 350.43 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-cyano-2-fluorophenyl)methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 66652717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).