3-[(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]benzoic acid

C22H27NO4 — CID 97200432

IUPAC3-[(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]benzoic acid
SMILESCOCc1cc(CN2CCC[C@@H](c3cccc(C(=O)O)c3)C2)ccc1OC
InChIInChI=1S/C22H27NO4/c1-26-15-20-11-16(8-9-21(20)27-2)13-23-10-4-7-19(14-23)17-5-3-6-18(12-17)22(24)25/h3,5-6,8-9,11-12,19H,4,7,10,13-15H2,1-2H3,(H,24,25)/t19-/m1/s1
InChIKeyIUKUUSVIHBEYOQ-LJQANCHMSA-N
MW369.46 g/mol
LogP3.92
Rot. Bonds7

About 3-[(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]benzoic acid

3-[(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]benzoic acid (PubChem CID 97200432) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 3-[(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]benzoic acid
PubChem CID97200432
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name3-[(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]benzoic acid
SMILESCOCc1cc(CN2CCC[C@@H](c3cccc(C(=O)O)c3)C2)ccc1OC
InChIInChI=1S/C22H27NO4/c1-26-15-20-11-16(8-9-21(20)27-2)13-23-10-4-7-19(14-23)17-5-3-6-18(12-17)22(24)25/h3,5-6,8-9,11-12,19H,4,7,10,13-15H2,1-2H3,(H,24,25)/t19-/m1/s1
InChIKeyIUKUUSVIHBEYOQ-LJQANCHMSA-N
XLogP3.92
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]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

[(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone
CID 42453819
2-[3-[(3R)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126443309
(3-fluoro-4-methoxyphenyl)-[(3R)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]methanone
CID 25376846
3-[(3R)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]benzoic acid
CID 97197480
(3R,4S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 133122949
(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-N-methyl-N-(2-phenylethyl)piperidin-3-amine
CID 51633851
(3R)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-N-methyl-N-(2-phenylethyl)piperidin-3-amine
CID 51633849
3-[(3R)-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]benzoic acid
CID 97205716
4-methoxy-3-[[3-(3-methylphenyl)piperidin-1-yl]methyl]phenol
CID 131924193
3-[(3S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl]benzoic acid
CID 97199508
4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid
CID 138384668
3-[(3R)-1-[2-(3-methoxyphenoxy)ethyl]piperidin-3-yl]benzoic acid
CID 97187424

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]benzoic acid (CID 97200432) is 3-[(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]benzoic acid is COCc1cc(CN2CCC[C@@H](c3cccc(C(=O)O)c3)C2)ccc1OC.
What is the InChIKey of 3-[(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]benzoic acid?
The InChIKey is IUKUUSVIHBEYOQ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H27NO4/c1-26-15-20-11-16(8-9-21(20)27-2)13-23-10-4-7-19(14-23)17-5-3-6-18(12-17)22(24)25/h3,5-6,8-9,11-12,19H,4,7,10,13-15H2,1-2H3,(H,24,25)/t19-/m1/s1.
What are the key properties of 3-[(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]benzoic acid?
3-[(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]benzoic acid has a molecular weight of 369.46 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97200432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).