ethyl 4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate

C15H21NO7 — CID 100913543

IUPACethyl 4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C15H21NO7/c1-2-22-15(21)8-3-5-9(6-4-8)16-14-13(20)12(19)11(18)10(7-17)23-14/h3-6,10-14,16-20H,2,7H2,1H3/t10-,11-,12-,13+,14-/m1/s1
InChIKeyFREAPVFREJJKCA-XGFWRYKXSA-N
MW327.33 g/mol
LogP-0.92
Rot. Bonds5

About ethyl 4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate

ethyl 4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate (PubChem CID 100913543) has the molecular formula C15H21NO7 and a molecular weight of 327.33 g/mol. Its IUPAC name is ethyl 4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate
PubChem CID100913543
Molecular FormulaC15H21NO7
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Nameethyl 4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C15H21NO7/c1-2-22-15(21)8-3-5-9(6-4-8)16-14-13(20)12(19)11(18)10(7-17)23-14/h3-6,10-14,16-20H,2,7H2,1H3/t10-,11-,12-,13+,14-/m1/s1
InChIKeyFREAPVFREJJKCA-XGFWRYKXSA-N
XLogP-0.92
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 5-0.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate with MolForge

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Related Compounds

2-(diethylamino)ethyl 4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate
CID 2728758
ethyl 4-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]benzoate
CID 129449560
ethyl 4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]benzoate
CID 4983695
2-(4-aminoanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89146864
(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]anilino]oxane-3,4,5-triol
CID 124766547
methyl 3-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]benzoate
CID 67111358
(3S,4S,5S,6R)-2-(4-hydroxyanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25250791
1-[4-[[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]phenyl]ethanone
CID 124902744
(2S,3S,4R,5S,6S)-2-(4-chloroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7161461
(2R,3R,4R,5S,6S)-2-(4-chloroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7161460
(2S,3R,4R,5R,6S)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6938933
(6R)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143582068

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate (CID 100913543) is ethyl 4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate is CCOC(=O)c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of ethyl 4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate?
The InChIKey is FREAPVFREJJKCA-XGFWRYKXSA-N. The full InChI is InChI=1S/C15H21NO7/c1-2-22-15(21)8-3-5-9(6-4-8)16-14-13(20)12(19)11(18)10(7-17)23-14/h3-6,10-14,16-20H,2,7H2,1H3/t10-,11-,12-,13+,14-/m1/s1.
What are the key properties of ethyl 4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate?
ethyl 4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate has a molecular weight of 327.33 g/mol, XLogP of -0.92, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate is sourced from PubChem (CID 100913543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).