4-[[(3S)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid

C19H18N4O3 — CID 51137324

IUPAC4-[[(3S)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CC[C@H](c3nnc(-c4cccnc4)o3)C2)cc1
InChIInChI=1S/C19H18N4O3/c24-19(25)14-5-3-13(4-6-14)11-23-9-7-16(12-23)18-22-21-17(26-18)15-2-1-8-20-10-15/h1-6,8,10,16H,7,9,11-12H2,(H,24,25)/t16-/m0/s1
InChIKeyKHLJBXGQMOCBPK-INIZCTEOSA-N
MW350.38 g/mol
LogP2.82
Rot. Bonds5

About 4-[[(3S)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid

4-[[(3S)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 51137324) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 4-[[(3S)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3S)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
PubChem CID51137324
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name4-[[(3S)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CC[C@H](c3nnc(-c4cccnc4)o3)C2)cc1
InChIInChI=1S/C19H18N4O3/c24-19(25)14-5-3-13(4-6-14)11-23-9-7-16(12-23)18-22-21-17(26-18)15-2-1-8-20-10-15/h1-6,8,10,16H,7,9,11-12H2,(H,24,25)/t16-/m0/s1
InChIKeyKHLJBXGQMOCBPK-INIZCTEOSA-N
XLogP2.82
TPSA92.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3S)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid (CID 51137324) is 4-[[(3S)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3S)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3S)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CC[C@H](c3nnc(-c4cccnc4)o3)C2)cc1.
What is the InChIKey of 4-[[(3S)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is KHLJBXGQMOCBPK-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18N4O3/c24-19(25)14-5-3-13(4-6-14)11-23-9-7-16(12-23)18-22-21-17(26-18)15-2-1-8-20-10-15/h1-6,8,10,16H,7,9,11-12H2,(H,24,25)/t16-/m0/s1.
What are the key properties of 4-[[(3S)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid?
4-[[(3S)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 350.38 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 51137324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).