tert-butyl (3R,4R)-4-[3-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidine-3-carboxylate

C22H30FN3O4 — CID 58227821

IUPACtert-butyl (3R,4R)-4-[3-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidine-3-carboxylate
SMILESCOc1cnc2ccc(F)c(C(O)CC[C@@H]3CCNC[C@@H]3C(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C22H30FN3O4/c1-22(2,3)30-21(28)14-11-24-10-9-13(14)5-8-17(27)19-15(23)6-7-16-20(19)26-18(29-4)12-25-16/h6-7,12-14,17,24,27H,5,8-11H2,1-4H3/t13-,14+,17?/m1/s1
InChIKeyZLYUNLBVZHSCPC-LICQEQMYSA-N
MW419.50 g/mol
LogP3.16
Rot. Bonds6

About tert-butyl (3R,4R)-4-[3-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidine-3-carboxylate

tert-butyl (3R,4R)-4-[3-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidine-3-carboxylate (PubChem CID 58227821) has the molecular formula C22H30FN3O4 and a molecular weight of 419.50 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[3-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-[3-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidine-3-carboxylate
PubChem CID58227821
Molecular FormulaC22H30FN3O4
Molecular Weight419.50 g/mol
Exact Mass419.22
IUPAC Nametert-butyl (3R,4R)-4-[3-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidine-3-carboxylate
SMILESCOc1cnc2ccc(F)c(C(O)CC[C@@H]3CCNC[C@@H]3C(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C22H30FN3O4/c1-22(2,3)30-21(28)14-11-24-10-9-13(14)5-8-17(27)19-15(23)6-7-16-20(19)26-18(29-4)12-25-16/h6-7,12-14,17,24,27H,5,8-11H2,1-4H3/t13-,14+,17?/m1/s1
InChIKeyZLYUNLBVZHSCPC-LICQEQMYSA-N
XLogP3.16
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-[3-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidine-3-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-[3-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidine-3-carboxylate (CID 58227821) is tert-butyl (3R,4R)-4-[3-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-[3-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidine-3-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-[3-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidine-3-carboxylate is COc1cnc2ccc(F)c(C(O)CC[C@@H]3CCNC[C@@H]3C(=O)OC(C)(C)C)c2n1.
What is the InChIKey of tert-butyl (3R,4R)-4-[3-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidine-3-carboxylate?
The InChIKey is ZLYUNLBVZHSCPC-LICQEQMYSA-N. The full InChI is InChI=1S/C22H30FN3O4/c1-22(2,3)30-21(28)14-11-24-10-9-13(14)5-8-17(27)19-15(23)6-7-16-20(19)26-18(29-4)12-25-16/h6-7,12-14,17,24,27H,5,8-11H2,1-4H3/t13-,14+,17?/m1/s1.
What are the key properties of tert-butyl (3R,4R)-4-[3-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidine-3-carboxylate?
tert-butyl (3R,4R)-4-[3-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidine-3-carboxylate has a molecular weight of 419.50 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-[3-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidine-3-carboxylate is sourced from PubChem (CID 58227821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).