(3R,4R)-4-[3-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid

C18H22FN3O4 — CID 59842484

IUPAC(3R,4R)-4-[3-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid
SMILESCOc1cnc2ccc(F)c(C(O)CC[C@@H]3CCNC[C@@H]3C(=O)O)c2n1
InChIInChI=1S/C18H22FN3O4/c1-26-15-9-21-13-4-3-12(19)16(17(13)22-15)14(23)5-2-10-6-7-20-8-11(10)18(24)25/h3-4,9-11,14,20,23H,2,5-8H2,1H3,(H,24,25)/t10-,11+,14?/m1/s1
InChIKeyHMBGYSNUBWISRX-ZAZPPBBNSA-N
MW363.39 g/mol
LogP1.90
Rot. Bonds6

About (3R,4R)-4-[3-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid

(3R,4R)-4-[3-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid (PubChem CID 59842484) has the molecular formula C18H22FN3O4 and a molecular weight of 363.39 g/mol. Its IUPAC name is (3R,4R)-4-[3-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[3-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid
PubChem CID59842484
Molecular FormulaC18H22FN3O4
Molecular Weight363.39 g/mol
Exact Mass363.16
IUPAC Name(3R,4R)-4-[3-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid
SMILESCOc1cnc2ccc(F)c(C(O)CC[C@@H]3CCNC[C@@H]3C(=O)O)c2n1
InChIInChI=1S/C18H22FN3O4/c1-26-15-9-21-13-4-3-12(19)16(17(13)22-15)14(23)5-2-10-6-7-20-8-11(10)18(24)25/h3-4,9-11,14,20,23H,2,5-8H2,1H3,(H,24,25)/t10-,11+,14?/m1/s1
InChIKeyHMBGYSNUBWISRX-ZAZPPBBNSA-N
XLogP1.90
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[3-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-[3-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid (CID 59842484) is (3R,4R)-4-[3-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[3-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[3-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid is COc1cnc2ccc(F)c(C(O)CC[C@@H]3CCNC[C@@H]3C(=O)O)c2n1.
What is the InChIKey of (3R,4R)-4-[3-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid?
The InChIKey is HMBGYSNUBWISRX-ZAZPPBBNSA-N. The full InChI is InChI=1S/C18H22FN3O4/c1-26-15-9-21-13-4-3-12(19)16(17(13)22-15)14(23)5-2-10-6-7-20-8-11(10)18(24)25/h3-4,9-11,14,20,23H,2,5-8H2,1H3,(H,24,25)/t10-,11+,14?/m1/s1.
What are the key properties of (3R,4R)-4-[3-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid?
(3R,4R)-4-[3-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid has a molecular weight of 363.39 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[3-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 59842484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).