4-[[(2S,5R)-1-tert-butylperoxy-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzoic acid

C23H29NO5 — CID 139419247

IUPAC4-[[(2S,5R)-1-tert-butylperoxy-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzoic acid
SMILESCC(C)(C)OON1[C@H](Cc2ccc(C(=O)O)cc2)CC[C@@H]1[C@H](O)c1ccccc1
InChIInChI=1S/C23H29NO5/c1-23(2,3)28-29-24-19(15-16-9-11-18(12-10-16)22(26)27)13-14-20(24)21(25)17-7-5-4-6-8-17/h4-12,19-21,25H,13-15H2,1-3H3,(H,26,27)/t19-,20+,21+/m0/s1
InChIKeyIWOIXHQXGXJEFH-PWRODBHTSA-N
MW399.49 g/mol
LogP4.16
Rot. Bonds7

About 4-[[(2S,5R)-1-tert-butylperoxy-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzoic acid

4-[[(2S,5R)-1-tert-butylperoxy-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzoic acid (PubChem CID 139419247) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is 4-[[(2S,5R)-1-tert-butylperoxy-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2S,5R)-1-tert-butylperoxy-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzoic acid
PubChem CID139419247
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name4-[[(2S,5R)-1-tert-butylperoxy-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzoic acid
SMILESCC(C)(C)OON1[C@H](Cc2ccc(C(=O)O)cc2)CC[C@@H]1[C@H](O)c1ccccc1
InChIInChI=1S/C23H29NO5/c1-23(2,3)28-29-24-19(15-16-9-11-18(12-10-16)22(26)27)13-14-20(24)21(25)17-7-5-4-6-8-17/h4-12,19-21,25H,13-15H2,1-3H3,(H,26,27)/t19-,20+,21+/m0/s1
InChIKeyIWOIXHQXGXJEFH-PWRODBHTSA-N
XLogP4.16
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,5R)-2-[(4-aminophenyl)methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5R)-2-[(4-aminophenyl)methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate
CID 159025336
tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5R)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate
CID 159009026
[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]-phenylmethanol
CID 110908629
(2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid
CID 67972110
5-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,2-dihydropyridine-2-carboxylic acid
CID 126708218
tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate
CID 21106393
CID 158559805
CID 158559805
4-[[(2S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid
CID 140734299
tert-butyl 3-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propanoate
CID 110903431
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate
CID 58126657
tert-butyl (2R,5S)-2-[(R)-hydroxy(pyridin-3-yl)methyl]-5-[[4-[[(2S)-2-methylbutanoyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate
CID 58125229

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,5R)-1-tert-butylperoxy-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(2S,5R)-1-tert-butylperoxy-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzoic acid (CID 139419247) is 4-[[(2S,5R)-1-tert-butylperoxy-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2S,5R)-1-tert-butylperoxy-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(2S,5R)-1-tert-butylperoxy-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzoic acid is CC(C)(C)OON1[C@H](Cc2ccc(C(=O)O)cc2)CC[C@@H]1[C@H](O)c1ccccc1.
What is the InChIKey of 4-[[(2S,5R)-1-tert-butylperoxy-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzoic acid?
The InChIKey is IWOIXHQXGXJEFH-PWRODBHTSA-N. The full InChI is InChI=1S/C23H29NO5/c1-23(2,3)28-29-24-19(15-16-9-11-18(12-10-16)22(26)27)13-14-20(24)21(25)17-7-5-4-6-8-17/h4-12,19-21,25H,13-15H2,1-3H3,(H,26,27)/t19-,20+,21+/m0/s1.
What are the key properties of 4-[[(2S,5R)-1-tert-butylperoxy-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzoic acid?
4-[[(2S,5R)-1-tert-butylperoxy-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzoic acid has a molecular weight of 399.49 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,5R)-1-tert-butylperoxy-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 139419247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).