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

C18H25FN2O2 — CID 66652839

IUPACtert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]-3-methylbutanoate
SMILESCC(C)C(C(=O)OC(C)(C)C)N(C)Cc1ccc(C#N)cc1F
InChIInChI=1S/C18H25FN2O2/c1-12(2)16(17(22)23-18(3,4)5)21(6)11-14-8-7-13(10-20)9-15(14)19/h7-9,12,16H,11H2,1-6H3
InChIKeyMUMVLEWLOTZJOL-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.50
Rot. Bonds5

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

tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]-3-methylbutanoate (PubChem CID 66652839) has the molecular formula C18H25FN2O2 and a molecular weight of 320.41 g/mol. Its IUPAC name is tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]-3-methylbutanoate
PubChem CID66652839
Molecular FormulaC18H25FN2O2
Molecular Weight320.41 g/mol
Exact Mass320.19
IUPAC Nametert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]-3-methylbutanoate
SMILESCC(C)C(C(=O)OC(C)(C)C)N(C)Cc1ccc(C#N)cc1F
InChIInChI=1S/C18H25FN2O2/c1-12(2)16(17(22)23-18(3,4)5)21(6)11-14-8-7-13(10-20)9-15(14)19/h7-9,12,16H,11H2,1-6H3
InChIKeyMUMVLEWLOTZJOL-UHFFFAOYSA-N
XLogP3.50
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]-3-methylbutanoate?
The IUPAC name of tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]-3-methylbutanoate (CID 66652839) is tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]-3-methylbutanoate?
The canonical SMILES for tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]-3-methylbutanoate is CC(C)C(C(=O)OC(C)(C)C)N(C)Cc1ccc(C#N)cc1F.
What is the InChIKey of tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]-3-methylbutanoate?
The InChIKey is MUMVLEWLOTZJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O2/c1-12(2)16(17(22)23-18(3,4)5)21(6)11-14-8-7-13(10-20)9-15(14)19/h7-9,12,16H,11H2,1-6H3.
What are the key properties of tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]-3-methylbutanoate?
tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]-3-methylbutanoate has a molecular weight of 320.41 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-cyano-2-fluorophenyl)methyl-methylamino]-3-methylbutanoate is sourced from PubChem (CID 66652839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).