4-[3-oxo-3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid

C22H25NO4 — CID 124702763

IUPAC4-[3-oxo-3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid
SMILESO=C(O)c1ccc(CCC(=O)N2CC[C@@H](COCc3ccccc3)C2)cc1
InChIInChI=1S/C22H25NO4/c24-21(11-8-17-6-9-20(10-7-17)22(25)26)23-13-12-19(14-23)16-27-15-18-4-2-1-3-5-18/h1-7,9-10,19H,8,11-16H2,(H,25,26)/t19-/m1/s1
InChIKeyZDQFHLIPAYDWMW-LJQANCHMSA-N
MW367.44 g/mol
LogP3.38
Rot. Bonds8

About 4-[3-oxo-3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid

4-[3-oxo-3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid (PubChem CID 124702763) has the molecular formula C22H25NO4 and a molecular weight of 367.44 g/mol. Its IUPAC name is 4-[3-oxo-3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-oxo-3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid
PubChem CID124702763
Molecular FormulaC22H25NO4
Molecular Weight367.44 g/mol
Exact Mass367.18
IUPAC Name4-[3-oxo-3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid
SMILESO=C(O)c1ccc(CCC(=O)N2CC[C@@H](COCc3ccccc3)C2)cc1
InChIInChI=1S/C22H25NO4/c24-21(11-8-17-6-9-20(10-7-17)22(25)26)23-13-12-19(14-23)16-27-15-18-4-2-1-3-5-18/h1-7,9-10,19H,8,11-16H2,(H,25,26)/t19-/m1/s1
InChIKeyZDQFHLIPAYDWMW-LJQANCHMSA-N
XLogP3.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-oxo-3-[(3S)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid
CID 124702768
3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide
CID 130818239
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 114801409
2-(1-hydroxycyclohexyl)-1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone
CID 111540560
4-[[1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 70736736
(3-chloro-4-hydroxyphenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone
CID 122149684
1-[3-(phenoxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 110638413
cis-(1R,2S)-2-[(3S)-3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 125132640
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-phenylmethoxypropan-1-one;hydrochloride
CID 119484288
1-[(3R)-3-aminopyrrolidin-1-yl]-3-phenylmethoxypropan-1-one;hydrochloride
CID 119410321
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119260619
5-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 119186829

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid?
The IUPAC name of 4-[3-oxo-3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid (CID 124702763) is 4-[3-oxo-3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid.
What is the SMILES notation for 4-[3-oxo-3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid?
The canonical SMILES for 4-[3-oxo-3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid is O=C(O)c1ccc(CCC(=O)N2CC[C@@H](COCc3ccccc3)C2)cc1.
What is the InChIKey of 4-[3-oxo-3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid?
The InChIKey is ZDQFHLIPAYDWMW-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25NO4/c24-21(11-8-17-6-9-20(10-7-17)22(25)26)23-13-12-19(14-23)16-27-15-18-4-2-1-3-5-18/h1-7,9-10,19H,8,11-16H2,(H,25,26)/t19-/m1/s1.
What are the key properties of 4-[3-oxo-3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid?
4-[3-oxo-3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid has a molecular weight of 367.44 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid is sourced from PubChem (CID 124702763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).