4-[(3S,4R)-4-[[4-(hydroxymethyl)pyridine-2-carbonyl]amino]oxan-3-yl]oxybenzoic acid

C19H20N2O6 — CID 91774592

IUPAC4-[(3S,4R)-4-[[4-(hydroxymethyl)pyridine-2-carbonyl]amino]oxan-3-yl]oxybenzoic acid
SMILESO=C(O)c1ccc(O[C@@H]2COCC[C@H]2NC(=O)c2cc(CO)ccn2)cc1
InChIInChI=1S/C19H20N2O6/c22-10-12-5-7-20-16(9-12)18(23)21-15-6-8-26-11-17(15)27-14-3-1-13(2-4-14)19(24)25/h1-5,7,9,15,17,22H,6,8,10-11H2,(H,21,23)(H,24,25)/t15-,17-/m1/s1
InChIKeyIEJLMQBVGYDDDI-NVXWUHKLSA-N
MW372.38 g/mol
LogP1.24
Rot. Bonds6

About 4-[(3S,4R)-4-[[4-(hydroxymethyl)pyridine-2-carbonyl]amino]oxan-3-yl]oxybenzoic acid

4-[(3S,4R)-4-[[4-(hydroxymethyl)pyridine-2-carbonyl]amino]oxan-3-yl]oxybenzoic acid (PubChem CID 91774592) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is 4-[(3S,4R)-4-[[4-(hydroxymethyl)pyridine-2-carbonyl]amino]oxan-3-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[(3S,4R)-4-[[4-(hydroxymethyl)pyridine-2-carbonyl]amino]oxan-3-yl]oxybenzoic acid
PubChem CID91774592
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name4-[(3S,4R)-4-[[4-(hydroxymethyl)pyridine-2-carbonyl]amino]oxan-3-yl]oxybenzoic acid
SMILESO=C(O)c1ccc(O[C@@H]2COCC[C@H]2NC(=O)c2cc(CO)ccn2)cc1
InChIInChI=1S/C19H20N2O6/c22-10-12-5-7-20-16(9-12)18(23)21-15-6-8-26-11-17(15)27-14-3-1-13(2-4-14)19(24)25/h1-5,7,9,15,17,22H,6,8,10-11H2,(H,21,23)(H,24,25)/t15-,17-/m1/s1
InChIKeyIEJLMQBVGYDDDI-NVXWUHKLSA-N
XLogP1.24
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3S,4R)-4-[(2-ethylpyrimidine-5-carbonyl)amino]oxan-3-yl]oxybenzoic acid
CID 91791344
4-(hydroxymethyl)-N-[(3S,4R)-3-(1,3-thiazol-4-ylmethoxy)oxan-4-yl]pyridine-2-carboxamide
CID 91797119
N-[(3R,4S)-4-(3-fluorophenoxy)oxan-3-yl]-4-(hydroxymethyl)pyridine-2-carboxamide
CID 90653237
4-[(3S,4R)-4-[(2,5-dimethylfuran-3-carbonyl)amino]oxan-3-yl]oxybenzoic acid
CID 91796230
2-amino-N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]-6-methylpyrimidine-4-carboxamide
CID 91829216
4-[(3R,4R)-3-(1,3-thiazole-4-carbonylamino)oxan-4-yl]oxybenzoic acid
CID 91783137
4-[(3S,4R)-4-(4,4,4-trifluorobutanoylamino)oxan-3-yl]oxybenzoic acid
CID 91779540
4-(hydroxymethyl)-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyridine-2-carboxamide
CID 91787921
N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]imidazo[1,2-a]pyridine-2-carboxamide
CID 91761760
N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]morpholine-4-carboxamide
CID 91764139
N-[(3S,4R)-3-(4-carbamoylphenoxy)oxan-4-yl]pyridazine-4-carboxamide
CID 91788390
N-[(3S,4R)-3-[4-(hydroxymethyl)phenoxy]oxan-4-yl]cycloheptanecarboxamide
CID 91771255

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-4-[[4-(hydroxymethyl)pyridine-2-carbonyl]amino]oxan-3-yl]oxybenzoic acid?
The IUPAC name of 4-[(3S,4R)-4-[[4-(hydroxymethyl)pyridine-2-carbonyl]amino]oxan-3-yl]oxybenzoic acid (CID 91774592) is 4-[(3S,4R)-4-[[4-(hydroxymethyl)pyridine-2-carbonyl]amino]oxan-3-yl]oxybenzoic acid.
What is the SMILES notation for 4-[(3S,4R)-4-[[4-(hydroxymethyl)pyridine-2-carbonyl]amino]oxan-3-yl]oxybenzoic acid?
The canonical SMILES for 4-[(3S,4R)-4-[[4-(hydroxymethyl)pyridine-2-carbonyl]amino]oxan-3-yl]oxybenzoic acid is O=C(O)c1ccc(O[C@@H]2COCC[C@H]2NC(=O)c2cc(CO)ccn2)cc1.
What is the InChIKey of 4-[(3S,4R)-4-[[4-(hydroxymethyl)pyridine-2-carbonyl]amino]oxan-3-yl]oxybenzoic acid?
The InChIKey is IEJLMQBVGYDDDI-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H20N2O6/c22-10-12-5-7-20-16(9-12)18(23)21-15-6-8-26-11-17(15)27-14-3-1-13(2-4-14)19(24)25/h1-5,7,9,15,17,22H,6,8,10-11H2,(H,21,23)(H,24,25)/t15-,17-/m1/s1.
What are the key properties of 4-[(3S,4R)-4-[[4-(hydroxymethyl)pyridine-2-carbonyl]amino]oxan-3-yl]oxybenzoic acid?
4-[(3S,4R)-4-[[4-(hydroxymethyl)pyridine-2-carbonyl]amino]oxan-3-yl]oxybenzoic acid has a molecular weight of 372.38 g/mol, XLogP of 1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-4-[[4-(hydroxymethyl)pyridine-2-carbonyl]amino]oxan-3-yl]oxybenzoic acid is sourced from PubChem (CID 91774592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).