2-tert-butyl-3-fluoro-4-[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylic acid

C22H27FN2O5S — CID 121397705

IUPAC2-tert-butyl-3-fluoro-4-[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylic acid
SMILESCOC(=O)c1cc(OC2CCN(C(=O)O)C(C(C)(C)C)C2F)cc(-c2ncc(C)s2)c1
InChIInChI=1S/C22H27FN2O5S/c1-12-11-24-19(31-12)13-8-14(20(26)29-5)10-15(9-13)30-16-6-7-25(21(27)28)18(17(16)23)22(2,3)4/h8-11,16-18H,6-7H2,1-5H3,(H,27,28)
InChIKeyLIYNISGGTJIHEB-UHFFFAOYSA-N
MW450.53 g/mol
LogP4.79
Rot. Bonds4

About 2-tert-butyl-3-fluoro-4-[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylic acid

2-tert-butyl-3-fluoro-4-[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylic acid (PubChem CID 121397705) has the molecular formula C22H27FN2O5S and a molecular weight of 450.53 g/mol. Its IUPAC name is 2-tert-butyl-3-fluoro-4-[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-fluoro-4-[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylic acid
PubChem CID121397705
Molecular FormulaC22H27FN2O5S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC Name2-tert-butyl-3-fluoro-4-[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylic acid
SMILESCOC(=O)c1cc(OC2CCN(C(=O)O)C(C(C)(C)C)C2F)cc(-c2ncc(C)s2)c1
InChIInChI=1S/C22H27FN2O5S/c1-12-11-24-19(31-12)13-8-14(20(26)29-5)10-15(9-13)30-16-6-7-25(21(27)28)18(17(16)23)22(2,3)4/h8-11,16-18H,6-7H2,1-5H3,(H,27,28)
InChIKeyLIYNISGGTJIHEB-UHFFFAOYSA-N
XLogP4.79
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-fluoro-4-[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-fluoro-4-[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylic acid (CID 121397705) is 2-tert-butyl-3-fluoro-4-[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-fluoro-4-[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-fluoro-4-[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylic acid is COC(=O)c1cc(OC2CCN(C(=O)O)C(C(C)(C)C)C2F)cc(-c2ncc(C)s2)c1.
What is the InChIKey of 2-tert-butyl-3-fluoro-4-[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylic acid?
The InChIKey is LIYNISGGTJIHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O5S/c1-12-11-24-19(31-12)13-8-14(20(26)29-5)10-15(9-13)30-16-6-7-25(21(27)28)18(17(16)23)22(2,3)4/h8-11,16-18H,6-7H2,1-5H3,(H,27,28).
What are the key properties of 2-tert-butyl-3-fluoro-4-[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylic acid?
2-tert-butyl-3-fluoro-4-[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylic acid has a molecular weight of 450.53 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-fluoro-4-[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 121397705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).