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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Related Compounds

CID 121397310
CID 121397310
CID 18677949
CID 18677949
CID 121397205
CID 121397205
CID 121397236
CID 121397236
CID 121397377
CID 121397377
CID 121397436
CID 121397436
CID 121397459
CID 121397459
CID 121397483
CID 121397483
CID 121397527
CID 121397527
CID 121397546
CID 121397546
CID 121397621
CID 121397621
CID 121397628
CID 121397628

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).