4-[(3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid

C19H25N3O4 — CID 110147087

IUPAC4-[(3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid
SMILESCCCCc1ncc(CN2C[C@@H](O)[C@H](Oc3ccc(C(=O)O)cc3)C2)[nH]1
InChIInChI=1S/C19H25N3O4/c1-2-3-4-18-20-9-14(21-18)10-22-11-16(23)17(12-22)26-15-7-5-13(6-8-15)19(24)25/h5-9,16-17,23H,2-4,10-12H2,1H3,(H,20,21)(H,24,25)/t16-,17-/m1/s1
InChIKeyPKWPPHYWVGYWLS-IAGOWNOFSA-N
MW359.43 g/mol
LogP2.07
Rot. Bonds8

About 4-[(3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid

4-[(3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid (PubChem CID 110147087) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-[(3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[(3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid
PubChem CID110147087
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name4-[(3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid
SMILESCCCCc1ncc(CN2C[C@@H](O)[C@H](Oc3ccc(C(=O)O)cc3)C2)[nH]1
InChIInChI=1S/C19H25N3O4/c1-2-3-4-18-20-9-14(21-18)10-22-11-16(23)17(12-22)26-15-7-5-13(6-8-15)19(24)25/h5-9,16-17,23H,2-4,10-12H2,1H3,(H,20,21)(H,24,25)/t16-,17-/m1/s1
InChIKeyPKWPPHYWVGYWLS-IAGOWNOFSA-N
XLogP2.07
TPSA98.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid?
The IUPAC name of 4-[(3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid (CID 110147087) is 4-[(3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid.
What is the SMILES notation for 4-[(3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid?
The canonical SMILES for 4-[(3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid is CCCCc1ncc(CN2C[C@@H](O)[C@H](Oc3ccc(C(=O)O)cc3)C2)[nH]1.
What is the InChIKey of 4-[(3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid?
The InChIKey is PKWPPHYWVGYWLS-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-2-3-4-18-20-9-14(21-18)10-22-11-16(23)17(12-22)26-15-7-5-13(6-8-15)19(24)25/h5-9,16-17,23H,2-4,10-12H2,1H3,(H,20,21)(H,24,25)/t16-,17-/m1/s1.
What are the key properties of 4-[(3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid?
4-[(3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid has a molecular weight of 359.43 g/mol, XLogP of 2.07, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid is sourced from PubChem (CID 110147087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).