tert-butyl 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbutanoate

C17H23FN2O2 — CID 66652808

IUPACtert-butyl 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbutanoate
SMILESCC(C)C(NCc1ccc(C#N)cc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23FN2O2/c1-11(2)15(16(21)22-17(3,4)5)20-10-13-7-6-12(9-19)8-14(13)18/h6-8,11,15,20H,10H2,1-5H3
InChIKeyKTQLOPNHSRZIHW-UHFFFAOYSA-N
MW306.38 g/mol
LogP3.15
Rot. Bonds5

About tert-butyl 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbutanoate

tert-butyl 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbutanoate (PubChem CID 66652808) has the molecular formula C17H23FN2O2 and a molecular weight of 306.38 g/mol. Its IUPAC name is tert-butyl 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbutanoate
PubChem CID66652808
Molecular FormulaC17H23FN2O2
Molecular Weight306.38 g/mol
Exact Mass306.17
IUPAC Nametert-butyl 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbutanoate
SMILESCC(C)C(NCc1ccc(C#N)cc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23FN2O2/c1-11(2)15(16(21)22-17(3,4)5)20-10-13-7-6-12(9-19)8-14(13)18/h6-8,11,15,20H,10H2,1-5H3
InChIKeyKTQLOPNHSRZIHW-UHFFFAOYSA-N
XLogP3.15
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbutanoate?
The IUPAC name of tert-butyl 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbutanoate (CID 66652808) is tert-butyl 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbutanoate?
The canonical SMILES for tert-butyl 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbutanoate is CC(C)C(NCc1ccc(C#N)cc1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbutanoate?
The InChIKey is KTQLOPNHSRZIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O2/c1-11(2)15(16(21)22-17(3,4)5)20-10-13-7-6-12(9-19)8-14(13)18/h6-8,11,15,20H,10H2,1-5H3.
What are the key properties of tert-butyl 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbutanoate?
tert-butyl 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbutanoate has a molecular weight of 306.38 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbutanoate is sourced from PubChem (CID 66652808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).