4-[(3R,4R)-4-hydroxy-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]oxybenzoic acid

C16H18N2O5 — CID 110146479

IUPAC4-[(3R,4R)-4-hydroxy-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]oxybenzoic acid
SMILESCc1cc(CN2C[C@@H](O)[C@H](Oc3ccc(C(=O)O)cc3)C2)no1
InChIInChI=1S/C16H18N2O5/c1-10-6-12(17-23-10)7-18-8-14(19)15(9-18)22-13-4-2-11(3-5-13)16(20)21/h2-6,14-15,19H,7-9H2,1H3,(H,20,21)/t14-,15-/m1/s1
InChIKeyDHKQFEPFFVBGNI-HUUCEWRRSA-N
MW318.33 g/mol
LogP1.31
Rot. Bonds5

About 4-[(3R,4R)-4-hydroxy-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]oxybenzoic acid

4-[(3R,4R)-4-hydroxy-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]oxybenzoic acid (PubChem CID 110146479) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 4-[(3R,4R)-4-hydroxy-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[(3R,4R)-4-hydroxy-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]oxybenzoic acid
PubChem CID110146479
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name4-[(3R,4R)-4-hydroxy-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]oxybenzoic acid
SMILESCc1cc(CN2C[C@@H](O)[C@H](Oc3ccc(C(=O)O)cc3)C2)no1
InChIInChI=1S/C16H18N2O5/c1-10-6-12(17-23-10)7-18-8-14(19)15(9-18)22-13-4-2-11(3-5-13)16(20)21/h2-6,14-15,19H,7-9H2,1H3,(H,20,21)/t14-,15-/m1/s1
InChIKeyDHKQFEPFFVBGNI-HUUCEWRRSA-N
XLogP1.31
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4R)-4-hydroxy-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]oxybenzoic acid?
The IUPAC name of 4-[(3R,4R)-4-hydroxy-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]oxybenzoic acid (CID 110146479) is 4-[(3R,4R)-4-hydroxy-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]oxybenzoic acid.
What is the SMILES notation for 4-[(3R,4R)-4-hydroxy-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]oxybenzoic acid?
The canonical SMILES for 4-[(3R,4R)-4-hydroxy-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]oxybenzoic acid is Cc1cc(CN2C[C@@H](O)[C@H](Oc3ccc(C(=O)O)cc3)C2)no1.
What is the InChIKey of 4-[(3R,4R)-4-hydroxy-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]oxybenzoic acid?
The InChIKey is DHKQFEPFFVBGNI-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-10-6-12(17-23-10)7-18-8-14(19)15(9-18)22-13-4-2-11(3-5-13)16(20)21/h2-6,14-15,19H,7-9H2,1H3,(H,20,21)/t14-,15-/m1/s1.
What are the key properties of 4-[(3R,4R)-4-hydroxy-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]oxybenzoic acid?
4-[(3R,4R)-4-hydroxy-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]oxybenzoic acid has a molecular weight of 318.33 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4R)-4-hydroxy-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]oxybenzoic acid is sourced from PubChem (CID 110146479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).