tert-butyl 4-amino-3-(2-chloro-6-fluorophenyl)butanoate

C14H19ClFNO2 — CID 142451252

IUPACtert-butyl 4-amino-3-(2-chloro-6-fluorophenyl)butanoate
SMILESCC(C)(C)OC(=O)CC(CN)c1c(F)cccc1Cl
InChIInChI=1S/C14H19ClFNO2/c1-14(2,3)19-12(18)7-9(8-17)13-10(15)5-4-6-11(13)16/h4-6,9H,7-8,17H2,1-3H3
InChIKeyVTZOEDHLHNPLRB-UHFFFAOYSA-N
MW287.76 g/mol
LogP3.25
Rot. Bonds4

About tert-butyl 4-amino-3-(2-chloro-6-fluorophenyl)butanoate

tert-butyl 4-amino-3-(2-chloro-6-fluorophenyl)butanoate (PubChem CID 142451252) has the molecular formula C14H19ClFNO2 and a molecular weight of 287.76 g/mol. Its IUPAC name is tert-butyl 4-amino-3-(2-chloro-6-fluorophenyl)butanoate.

Molecular Properties

Compound Nametert-butyl 4-amino-3-(2-chloro-6-fluorophenyl)butanoate
PubChem CID142451252
Molecular FormulaC14H19ClFNO2
Molecular Weight287.76 g/mol
Exact Mass287.11
IUPAC Nametert-butyl 4-amino-3-(2-chloro-6-fluorophenyl)butanoate
SMILESCC(C)(C)OC(=O)CC(CN)c1c(F)cccc1Cl
InChIInChI=1S/C14H19ClFNO2/c1-14(2,3)19-12(18)7-9(8-17)13-10(15)5-4-6-11(13)16/h4-6,9H,7-8,17H2,1-3H3
InChIKeyVTZOEDHLHNPLRB-UHFFFAOYSA-N
XLogP3.25
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.76
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-3-(2-chloro-6-fluorophenyl)butanoate?
The IUPAC name of tert-butyl 4-amino-3-(2-chloro-6-fluorophenyl)butanoate (CID 142451252) is tert-butyl 4-amino-3-(2-chloro-6-fluorophenyl)butanoate.
What is the SMILES notation for tert-butyl 4-amino-3-(2-chloro-6-fluorophenyl)butanoate?
The canonical SMILES for tert-butyl 4-amino-3-(2-chloro-6-fluorophenyl)butanoate is CC(C)(C)OC(=O)CC(CN)c1c(F)cccc1Cl.
What is the InChIKey of tert-butyl 4-amino-3-(2-chloro-6-fluorophenyl)butanoate?
The InChIKey is VTZOEDHLHNPLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO2/c1-14(2,3)19-12(18)7-9(8-17)13-10(15)5-4-6-11(13)16/h4-6,9H,7-8,17H2,1-3H3.
What are the key properties of tert-butyl 4-amino-3-(2-chloro-6-fluorophenyl)butanoate?
tert-butyl 4-amino-3-(2-chloro-6-fluorophenyl)butanoate has a molecular weight of 287.76 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-3-(2-chloro-6-fluorophenyl)butanoate is sourced from PubChem (CID 142451252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).