tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]-4-methylpentanoate

C18H25FN2O2 — CID 66653018

IUPACtert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]-4-methylpentanoate
SMILESCC(C)CC(NCc1cc(F)cc(C#N)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H25FN2O2/c1-12(2)6-16(17(22)23-18(3,4)5)21-11-14-7-13(10-20)8-15(19)9-14/h7-9,12,16,21H,6,11H2,1-5H3
InChIKeyJZOBAXQZAHIFSC-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.54
Rot. Bonds6

About tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]-4-methylpentanoate

tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]-4-methylpentanoate (PubChem CID 66653018) has the molecular formula C18H25FN2O2 and a molecular weight of 320.41 g/mol. Its IUPAC name is tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]-4-methylpentanoate
PubChem CID66653018
Molecular FormulaC18H25FN2O2
Molecular Weight320.41 g/mol
Exact Mass320.19
IUPAC Nametert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]-4-methylpentanoate
SMILESCC(C)CC(NCc1cc(F)cc(C#N)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H25FN2O2/c1-12(2)6-16(17(22)23-18(3,4)5)21-11-14-7-13(10-20)8-15(19)9-14/h7-9,12,16,21H,6,11H2,1-5H3
InChIKeyJZOBAXQZAHIFSC-UHFFFAOYSA-N
XLogP3.54
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]-4-methylpentanoate?
The IUPAC name of tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]-4-methylpentanoate (CID 66653018) is tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]-4-methylpentanoate.
What is the SMILES notation for tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]-4-methylpentanoate?
The canonical SMILES for tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]-4-methylpentanoate is CC(C)CC(NCc1cc(F)cc(C#N)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]-4-methylpentanoate?
The InChIKey is JZOBAXQZAHIFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O2/c1-12(2)6-16(17(22)23-18(3,4)5)21-11-14-7-13(10-20)8-15(19)9-14/h7-9,12,16,21H,6,11H2,1-5H3.
What are the key properties of tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]-4-methylpentanoate?
tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]-4-methylpentanoate has a molecular weight of 320.41 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-cyano-5-fluorophenyl)methylamino]-4-methylpentanoate is sourced from PubChem (CID 66653018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).