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

C18H19NO4 — CID 110159546

IUPAC2-[[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1C[C@@H](O)[C@H](Oc2ccccc2)C1
InChIInChI=1S/C18H19NO4/c20-16-11-19(10-13-6-4-5-9-15(13)18(21)22)12-17(16)23-14-7-2-1-3-8-14/h1-9,16-17,20H,10-12H2,(H,21,22)/t16-,17-/m1/s1
InChIKeyOBYILHAMJNXIKM-IAGOWNOFSA-N
MW313.35 g/mol
LogP2.01
Rot. Bonds5

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

2-[[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 110159546) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-[[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]methyl]benzoic acid
PubChem CID110159546
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name2-[[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1C[C@@H](O)[C@H](Oc2ccccc2)C1
InChIInChI=1S/C18H19NO4/c20-16-11-19(10-13-6-4-5-9-15(13)18(21)22)12-17(16)23-14-7-2-1-3-8-14/h1-9,16-17,20H,10-12H2,(H,21,22)/t16-,17-/m1/s1
InChIKeyOBYILHAMJNXIKM-IAGOWNOFSA-N
XLogP2.01
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)benzoic acid
CID 84795975
2-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 56711504
(3R,4R)-1-benzyl-4-(4-methoxyphenoxy)pyrrolidin-3-ol
CID 13320244
(3R,4R)-4-phenoxy-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-3-ol
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2-[2-[[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]phenyl]acetic acid
CID 113314722
2-[[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid
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CID 131887032
CID 131887032
(3R,4R)-1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol;oxalic acid
CID 70454092
(1-benzyl-4-hydroxypyrrolidin-3-yl) acetate
CID 139629969
2-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid
CID 43415517
2-(4-ethylpiperazin-1-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone
CID 110159734
2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzoic acid
CID 56703546

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]methyl]benzoic acid (CID 110159546) is 2-[[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]methyl]benzoic acid is O=C(O)c1ccccc1CN1C[C@@H](O)[C@H](Oc2ccccc2)C1.
What is the InChIKey of 2-[[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is OBYILHAMJNXIKM-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H19NO4/c20-16-11-19(10-13-6-4-5-9-15(13)18(21)22)12-17(16)23-14-7-2-1-3-8-14/h1-9,16-17,20H,10-12H2,(H,21,22)/t16-,17-/m1/s1.
What are the key properties of 2-[[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]methyl]benzoic acid?
2-[[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 313.35 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 110159546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).