3-methoxy-4-[[(2S,4R)-1-(3-methylbutanoyl)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid

C25H31NO6 — CID 58804706

IUPAC3-methoxy-4-[[(2S,4R)-1-(3-methylbutanoyl)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1OC[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CC(C)C
InChIInChI=1S/C25H31NO6/c1-17(2)11-24(27)26-14-21(31-15-18-7-5-4-6-8-18)13-20(26)16-32-22-10-9-19(25(28)29)12-23(22)30-3/h4-10,12,17,20-21H,11,13-16H2,1-3H3,(H,28,29)/t20-,21+/m0/s1
InChIKeyHTKFSJIMWOKFOO-LEWJYISDSA-N
MW441.52 g/mol
LogP4.00
Rot. Bonds10

About 3-methoxy-4-[[(2S,4R)-1-(3-methylbutanoyl)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid

3-methoxy-4-[[(2S,4R)-1-(3-methylbutanoyl)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 58804706) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is 3-methoxy-4-[[(2S,4R)-1-(3-methylbutanoyl)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[[(2S,4R)-1-(3-methylbutanoyl)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid
PubChem CID58804706
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name3-methoxy-4-[[(2S,4R)-1-(3-methylbutanoyl)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1OC[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CC(C)C
InChIInChI=1S/C25H31NO6/c1-17(2)11-24(27)26-14-21(31-15-18-7-5-4-6-8-18)13-20(26)16-32-22-10-9-19(25(28)29)12-23(22)30-3/h4-10,12,17,20-21H,11,13-16H2,1-3H3,(H,28,29)/t20-,21+/m0/s1
InChIKeyHTKFSJIMWOKFOO-LEWJYISDSA-N
XLogP4.00
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-methoxy-4-[[(2S,4R)-1-(3-methylbutanoyl)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(2S)-4-methoxy-1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]benzoic acid
CID 58804697
4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidin-2-yl]methoxy]-3-nitrobenzoic acid
CID 69333477
4-[[(2S,4R)-4-hydroxy-1-propanoylpyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid
CID 71215092
(2R,4S)-2-[[3-[(2R)-1-fluoropropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid
CID 170308269
(2S,4S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 141020233
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone
CID 25486073
tert-butyl (2R,4S)-2-[[3-[(2R)-1-hydroxypropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 169246190
tert-butyl (2R,4S)-2-[[4-fluoro-2-methoxycarbonyl-5-methyl-3-[(2R)-1-oxopropan-2-yl]oxyphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 169246140
1-[(2S,4R)-2-(benzhydryloxymethyl)-4-phenylmethoxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 101142781
3-methoxy-4-(2-phenylethoxy)benzoic acid
CID 18070578
ethyl (2S,4R)-2-(2-ethoxy-2-oxoethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 10735531
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[(2S,4R)-1-(3-methylbutanoyl)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid?
The IUPAC name of 3-methoxy-4-[[(2S,4R)-1-(3-methylbutanoyl)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid (CID 58804706) is 3-methoxy-4-[[(2S,4R)-1-(3-methylbutanoyl)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[[(2S,4R)-1-(3-methylbutanoyl)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid?
The canonical SMILES for 3-methoxy-4-[[(2S,4R)-1-(3-methylbutanoyl)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid is COc1cc(C(=O)O)ccc1OC[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CC(C)C.
What is the InChIKey of 3-methoxy-4-[[(2S,4R)-1-(3-methylbutanoyl)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid?
The InChIKey is HTKFSJIMWOKFOO-LEWJYISDSA-N. The full InChI is InChI=1S/C25H31NO6/c1-17(2)11-24(27)26-14-21(31-15-18-7-5-4-6-8-18)13-20(26)16-32-22-10-9-19(25(28)29)12-23(22)30-3/h4-10,12,17,20-21H,11,13-16H2,1-3H3,(H,28,29)/t20-,21+/m0/s1.
What are the key properties of 3-methoxy-4-[[(2S,4R)-1-(3-methylbutanoyl)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid?
3-methoxy-4-[[(2S,4R)-1-(3-methylbutanoyl)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 441.52 g/mol, XLogP of 4.00, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[(2S,4R)-1-(3-methylbutanoyl)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 58804706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).