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

C22H27FN2O5S — CID 121397703

IUPACtert-butyl 3-fluoro-4-[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylate
SMILESCOC(=O)c1cc(OC2CCN(C(=O)OC(C)(C)C)CC2F)cc(-c2ncc(C)s2)c1
InChIInChI=1S/C22H27FN2O5S/c1-13-11-24-19(31-13)14-8-15(20(26)28-5)10-16(9-14)29-18-6-7-25(12-17(18)23)21(27)30-22(2,3)4/h8-11,17-18H,6-7,12H2,1-5H3
InChIKeyGZMWAPMTEPQPSA-UHFFFAOYSA-N
MW450.53 g/mol
LogP4.63
Rot. Bonds4

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

tert-butyl 3-fluoro-4-[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylate (PubChem CID 121397703) has the molecular formula C22H27FN2O5S and a molecular weight of 450.53 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4-[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-4-[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylate
PubChem CID121397703
Molecular FormulaC22H27FN2O5S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC Nametert-butyl 3-fluoro-4-[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylate
SMILESCOC(=O)c1cc(OC2CCN(C(=O)OC(C)(C)C)CC2F)cc(-c2ncc(C)s2)c1
InChIInChI=1S/C22H27FN2O5S/c1-13-11-24-19(31-13)14-8-15(20(26)28-5)10-16(9-14)29-18-6-7-25(12-17(18)23)21(27)30-22(2,3)4/h8-11,17-18H,6-7,12H2,1-5H3
InChIKeyGZMWAPMTEPQPSA-UHFFFAOYSA-N
XLogP4.63
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-4-[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-4-[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylate (CID 121397703) is tert-butyl 3-fluoro-4-[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-4-[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-4-[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylate is COC(=O)c1cc(OC2CCN(C(=O)OC(C)(C)C)CC2F)cc(-c2ncc(C)s2)c1.
What is the InChIKey of tert-butyl 3-fluoro-4-[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylate?
The InChIKey is GZMWAPMTEPQPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O5S/c1-13-11-24-19(31-13)14-8-15(20(26)28-5)10-16(9-14)29-18-6-7-25(12-17(18)23)21(27)30-22(2,3)4/h8-11,17-18H,6-7,12H2,1-5H3.
What are the key properties of tert-butyl 3-fluoro-4-[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylate?
tert-butyl 3-fluoro-4-[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylate has a molecular weight of 450.53 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-4-[3-methoxycarbonyl-5-(5-methyl-1,3-thiazol-2-yl)phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 121397703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).