1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid

C21H23NO6 — CID 119355480

IUPAC1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(=O)N2CCCC2C(=O)O)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C21H23NO6/c1-26-17-11-15(20(23)22-10-6-9-16(22)21(24)25)12-18(27-2)19(17)28-13-14-7-4-3-5-8-14/h3-5,7-8,11-12,16H,6,9-10,13H2,1-2H3,(H,24,25)
InChIKeyGRGZNVNXEFAOHP-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.97
Rot. Bonds7

About 1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid

1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 119355480) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is 1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID119355480
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(=O)N2CCCC2C(=O)O)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C21H23NO6/c1-26-17-11-15(20(23)22-10-6-9-16(22)21(24)25)12-18(27-2)19(17)28-13-14-7-4-3-5-8-14/h3-5,7-8,11-12,16H,6,9-10,13H2,1-2H3,(H,24,25)
InChIKeyGRGZNVNXEFAOHP-UHFFFAOYSA-N
XLogP2.97
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 4264980
(3,5-dimethoxy-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanone
CID 826425
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3957689
(4-cyclopentylpiperazin-1-yl)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methanone
CID 55584698
cyclobutyl-[4-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]methanone
CID 56511756
1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-methoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 90121897
(2S)-1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-fluoropyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 75201646
(2S)-1-(3-ethoxy-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 61137975
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 3641007
(2R)-1-(4-fluoro-3-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 81283582
(2R)-1-(3-chloro-5-methoxy-4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid
CID 125148834
[(3R)-3-aminopyrrolidin-1-yl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methanone;hydrochloride
CID 119412235

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid (CID 119355480) is 1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid is COc1cc(C(=O)N2CCCC2C(=O)O)cc(OC)c1OCc1ccccc1.
What is the InChIKey of 1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is GRGZNVNXEFAOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-26-17-11-15(20(23)22-10-6-9-16(22)21(24)25)12-18(27-2)19(17)28-13-14-7-4-3-5-8-14/h3-5,7-8,11-12,16H,6,9-10,13H2,1-2H3,(H,24,25).
What are the key properties of 1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid?
1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 385.42 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119355480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).