tert-butyl 2-amino-6-(4-fluorophenyl)-4-methylhex-5-enoate

C17H24FNO2 — CID 70514402

IUPACtert-butyl 2-amino-6-(4-fluorophenyl)-4-methylhex-5-enoate
SMILESCC(C=Cc1ccc(F)cc1)CC(N)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24FNO2/c1-12(5-6-13-7-9-14(18)10-8-13)11-15(19)16(20)21-17(2,3)4/h5-10,12,15H,11,19H2,1-4H3
InChIKeyADZUCJLBKYWROX-UHFFFAOYSA-N
MW293.38 g/mol
LogP3.53
Rot. Bonds5

About tert-butyl 2-amino-6-(4-fluorophenyl)-4-methylhex-5-enoate

tert-butyl 2-amino-6-(4-fluorophenyl)-4-methylhex-5-enoate (PubChem CID 70514402) has the molecular formula C17H24FNO2 and a molecular weight of 293.38 g/mol. Its IUPAC name is tert-butyl 2-amino-6-(4-fluorophenyl)-4-methylhex-5-enoate.

Molecular Properties

Compound Nametert-butyl 2-amino-6-(4-fluorophenyl)-4-methylhex-5-enoate
PubChem CID70514402
Molecular FormulaC17H24FNO2
Molecular Weight293.38 g/mol
Exact Mass293.18
IUPAC Nametert-butyl 2-amino-6-(4-fluorophenyl)-4-methylhex-5-enoate
SMILESCC(C=Cc1ccc(F)cc1)CC(N)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24FNO2/c1-12(5-6-13-7-9-14(18)10-8-13)11-15(19)16(20)21-17(2,3)4/h5-10,12,15H,11,19H2,1-4H3
InChIKeyADZUCJLBKYWROX-UHFFFAOYSA-N
XLogP3.53
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-6-(4-fluorophenyl)-4-methylhex-5-enoate?
The IUPAC name of tert-butyl 2-amino-6-(4-fluorophenyl)-4-methylhex-5-enoate (CID 70514402) is tert-butyl 2-amino-6-(4-fluorophenyl)-4-methylhex-5-enoate.
What is the SMILES notation for tert-butyl 2-amino-6-(4-fluorophenyl)-4-methylhex-5-enoate?
The canonical SMILES for tert-butyl 2-amino-6-(4-fluorophenyl)-4-methylhex-5-enoate is CC(C=Cc1ccc(F)cc1)CC(N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-amino-6-(4-fluorophenyl)-4-methylhex-5-enoate?
The InChIKey is ADZUCJLBKYWROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO2/c1-12(5-6-13-7-9-14(18)10-8-13)11-15(19)16(20)21-17(2,3)4/h5-10,12,15H,11,19H2,1-4H3.
What are the key properties of tert-butyl 2-amino-6-(4-fluorophenyl)-4-methylhex-5-enoate?
tert-butyl 2-amino-6-(4-fluorophenyl)-4-methylhex-5-enoate has a molecular weight of 293.38 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-6-(4-fluorophenyl)-4-methylhex-5-enoate is sourced from PubChem (CID 70514402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).