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

C17H20N2O4 — CID 134709981

IUPAC2-[[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid
SMILESCc1cc(C[C@@H]2CN(Cc3ccccc3C(=O)O)C[C@@H]2O)on1
InChIInChI=1S/C17H20N2O4/c1-11-6-14(23-18-11)7-13-9-19(10-16(13)20)8-12-4-2-3-5-15(12)17(21)22/h2-6,13,16,20H,7-10H2,1H3,(H,21,22)/t13-,16+/m1/s1
InChIKeyLTLGOUSIBIHAKA-CJNGLKHVSA-N
MW316.36 g/mol
LogP1.72
Rot. Bonds5

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

2-[[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 134709981) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid
PubChem CID134709981
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name2-[[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid
SMILESCc1cc(C[C@@H]2CN(Cc3ccccc3C(=O)O)C[C@@H]2O)on1
InChIInChI=1S/C17H20N2O4/c1-11-6-14(23-18-11)7-13-9-19(10-16(13)20)8-12-4-2-3-5-15(12)17(21)22/h2-6,13,16,20H,7-10H2,1H3,(H,21,22)/t13-,16+/m1/s1
InChIKeyLTLGOUSIBIHAKA-CJNGLKHVSA-N
XLogP1.72
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134714318
2-[2-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 134705658
(3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol
CID 134707977
(3S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134708581
(3R,4R)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134705842
1-(2,3-dihydroindol-1-yl)-2-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone
CID 135113637
(3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol
CID 134700446
(3R,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134714536
formic acid;(3R,4R)-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 154914372
(3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-ol
CID 134706301
(3S,4R)-1-[(3-ethenylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134711826
(3R,4R)-1-[(5-methyl-1H-imidazol-2-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134698172

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid (CID 134709981) is 2-[[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid is Cc1cc(C[C@@H]2CN(Cc3ccccc3C(=O)O)C[C@@H]2O)on1.
What is the InChIKey of 2-[[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is LTLGOUSIBIHAKA-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-11-6-14(23-18-11)7-13-9-19(10-16(13)20)8-12-4-2-3-5-15(12)17(21)22/h2-6,13,16,20H,7-10H2,1H3,(H,21,22)/t13-,16+/m1/s1.
What are the key properties of 2-[[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid?
2-[[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 316.36 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 134709981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).