3-[(3R,4R)-4-hydroxy-1-(5-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-3-yl]oxybenzoic acid

C16H16N2O6 — CID 110146718

IUPAC3-[(3R,4R)-4-hydroxy-1-(5-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-3-yl]oxybenzoic acid
SMILESCc1ocnc1C(=O)N1C[C@@H](O)[C@H](Oc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C16H16N2O6/c1-9-14(17-8-23-9)15(20)18-6-12(19)13(7-18)24-11-4-2-3-10(5-11)16(21)22/h2-5,8,12-13,19H,6-7H2,1H3,(H,21,22)/t12-,13-/m1/s1
InChIKeyVFNXUUGBKKDVFT-CHWSQXEVSA-N
MW332.31 g/mol
LogP0.95
Rot. Bonds4

About 3-[(3R,4R)-4-hydroxy-1-(5-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-3-yl]oxybenzoic acid

3-[(3R,4R)-4-hydroxy-1-(5-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-3-yl]oxybenzoic acid (PubChem CID 110146718) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is 3-[(3R,4R)-4-hydroxy-1-(5-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-3-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-[(3R,4R)-4-hydroxy-1-(5-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-3-yl]oxybenzoic acid
PubChem CID110146718
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name3-[(3R,4R)-4-hydroxy-1-(5-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-3-yl]oxybenzoic acid
SMILESCc1ocnc1C(=O)N1C[C@@H](O)[C@H](Oc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C16H16N2O6/c1-9-14(17-8-23-9)15(20)18-6-12(19)13(7-18)24-11-4-2-3-10(5-11)16(21)22/h2-5,8,12-13,19H,6-7H2,1H3,(H,21,22)/t12-,13-/m1/s1
InChIKeyVFNXUUGBKKDVFT-CHWSQXEVSA-N
XLogP0.95
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-4-hydroxy-1-(5-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-3-yl]oxybenzoic acid?
The IUPAC name of 3-[(3R,4R)-4-hydroxy-1-(5-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-3-yl]oxybenzoic acid (CID 110146718) is 3-[(3R,4R)-4-hydroxy-1-(5-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-3-yl]oxybenzoic acid.
What is the SMILES notation for 3-[(3R,4R)-4-hydroxy-1-(5-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-3-yl]oxybenzoic acid?
The canonical SMILES for 3-[(3R,4R)-4-hydroxy-1-(5-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-3-yl]oxybenzoic acid is Cc1ocnc1C(=O)N1C[C@@H](O)[C@H](Oc2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[(3R,4R)-4-hydroxy-1-(5-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-3-yl]oxybenzoic acid?
The InChIKey is VFNXUUGBKKDVFT-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H16N2O6/c1-9-14(17-8-23-9)15(20)18-6-12(19)13(7-18)24-11-4-2-3-10(5-11)16(21)22/h2-5,8,12-13,19H,6-7H2,1H3,(H,21,22)/t12-,13-/m1/s1.
What are the key properties of 3-[(3R,4R)-4-hydroxy-1-(5-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-3-yl]oxybenzoic acid?
3-[(3R,4R)-4-hydroxy-1-(5-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-3-yl]oxybenzoic acid has a molecular weight of 332.31 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-4-hydroxy-1-(5-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-3-yl]oxybenzoic acid is sourced from PubChem (CID 110146718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).