(5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(1,3-dihydroxypropyl)oxane-2-carboxylic acid

C18H23F2NO5 — CID 67996477

IUPAC(5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(1,3-dihydroxypropyl)oxane-2-carboxylic acid
SMILESO=C(O)C1CC[C@@H](NC/C=C/c2cc(F)ccc2F)[C@H](C(O)CCO)O1
InChIInChI=1S/C18H23F2NO5/c19-12-3-4-13(20)11(10-12)2-1-8-21-14-5-6-16(18(24)25)26-17(14)15(23)7-9-22/h1-4,10,14-17,21-23H,5-9H2,(H,24,25)/b2-1+/t14-,15?,16?,17-/m1/s1
InChIKeyXARICKZEJOGVFG-SNCWXXPRSA-N
MW371.38 g/mol
LogP1.31
Rot. Bonds8

About (5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(1,3-dihydroxypropyl)oxane-2-carboxylic acid

(5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(1,3-dihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 67996477) has the molecular formula C18H23F2NO5 and a molecular weight of 371.38 g/mol. Its IUPAC name is (5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(1,3-dihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(1,3-dihydroxypropyl)oxane-2-carboxylic acid
PubChem CID67996477
Molecular FormulaC18H23F2NO5
Molecular Weight371.38 g/mol
Exact Mass371.15
IUPAC Name(5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(1,3-dihydroxypropyl)oxane-2-carboxylic acid
SMILESO=C(O)C1CC[C@@H](NC/C=C/c2cc(F)ccc2F)[C@H](C(O)CCO)O1
InChIInChI=1S/C18H23F2NO5/c19-12-3-4-13(20)11(10-12)2-1-8-21-14-5-6-16(18(24)25)26-17(14)15(23)7-9-22/h1-4,10,14-17,21-23H,5-9H2,(H,24,25)/b2-1+/t14-,15?,16?,17-/m1/s1
InChIKeyXARICKZEJOGVFG-SNCWXXPRSA-N
XLogP1.31
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(1,3-dihydroxypropyl)oxane-2-carboxylic acid?
The IUPAC name of (5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(1,3-dihydroxypropyl)oxane-2-carboxylic acid (CID 67996477) is (5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(1,3-dihydroxypropyl)oxane-2-carboxylic acid.
What is the SMILES notation for (5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(1,3-dihydroxypropyl)oxane-2-carboxylic acid?
The canonical SMILES for (5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(1,3-dihydroxypropyl)oxane-2-carboxylic acid is O=C(O)C1CC[C@@H](NC/C=C/c2cc(F)ccc2F)[C@H](C(O)CCO)O1.
What is the InChIKey of (5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(1,3-dihydroxypropyl)oxane-2-carboxylic acid?
The InChIKey is XARICKZEJOGVFG-SNCWXXPRSA-N. The full InChI is InChI=1S/C18H23F2NO5/c19-12-3-4-13(20)11(10-12)2-1-8-21-14-5-6-16(18(24)25)26-17(14)15(23)7-9-22/h1-4,10,14-17,21-23H,5-9H2,(H,24,25)/b2-1+/t14-,15?,16?,17-/m1/s1.
What are the key properties of (5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(1,3-dihydroxypropyl)oxane-2-carboxylic acid?
(5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(1,3-dihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 371.38 g/mol, XLogP of 1.31, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(1,3-dihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 67996477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).