(2R,3R,4S,5R,6R)-N-(3-fluoro-4-methoxyphenyl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide

C14H18FNO7 — CID 46942796

IUPAC(2R,3R,4S,5R,6R)-N-(3-fluoro-4-methoxyphenyl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1F
InChIInChI=1S/C14H18FNO7/c1-22-8-3-2-6(4-7(8)15)16-14(21)13-12(20)11(19)10(18)9(5-17)23-13/h2-4,9-13,17-20H,5H2,1H3,(H,16,21)/t9-,10+,11+,12-,13-/m1/s1
InChIKeyLIAQFDCJDMQHCV-KSSYENDESA-N
MW331.30 g/mol
LogP-1.38
Rot. Bonds4

About (2R,3R,4S,5R,6R)-N-(3-fluoro-4-methoxyphenyl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide

(2R,3R,4S,5R,6R)-N-(3-fluoro-4-methoxyphenyl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide (PubChem CID 46942796) has the molecular formula C14H18FNO7 and a molecular weight of 331.30 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-N-(3-fluoro-4-methoxyphenyl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-N-(3-fluoro-4-methoxyphenyl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide
PubChem CID46942796
Molecular FormulaC14H18FNO7
Molecular Weight331.30 g/mol
Exact Mass331.11
IUPAC Name(2R,3R,4S,5R,6R)-N-(3-fluoro-4-methoxyphenyl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1F
InChIInChI=1S/C14H18FNO7/c1-22-8-3-2-6(4-7(8)15)16-14(21)13-12(20)11(19)10(18)9(5-17)23-13/h2-4,9-13,17-20H,5H2,1H3,(H,16,21)/t9-,10+,11+,12-,13-/m1/s1
InChIKeyLIAQFDCJDMQHCV-KSSYENDESA-N
XLogP-1.38
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 5-1.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-N-(3-fluoro-4-methoxyphenyl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide?
The IUPAC name of (2R,3R,4S,5R,6R)-N-(3-fluoro-4-methoxyphenyl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide (CID 46942796) is (2R,3R,4S,5R,6R)-N-(3-fluoro-4-methoxyphenyl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide.
What is the SMILES notation for (2R,3R,4S,5R,6R)-N-(3-fluoro-4-methoxyphenyl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide?
The canonical SMILES for (2R,3R,4S,5R,6R)-N-(3-fluoro-4-methoxyphenyl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide is COc1ccc(NC(=O)[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1F.
What is the InChIKey of (2R,3R,4S,5R,6R)-N-(3-fluoro-4-methoxyphenyl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide?
The InChIKey is LIAQFDCJDMQHCV-KSSYENDESA-N. The full InChI is InChI=1S/C14H18FNO7/c1-22-8-3-2-6(4-7(8)15)16-14(21)13-12(20)11(19)10(18)9(5-17)23-13/h2-4,9-13,17-20H,5H2,1H3,(H,16,21)/t9-,10+,11+,12-,13-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-N-(3-fluoro-4-methoxyphenyl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide?
(2R,3R,4S,5R,6R)-N-(3-fluoro-4-methoxyphenyl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide has a molecular weight of 331.30 g/mol, XLogP of -1.38, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-N-(3-fluoro-4-methoxyphenyl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide is sourced from PubChem (CID 46942796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).