(2S,3R)-2-(4-methylphenyl)-1-[4-(2-piperidin-1-ylethoxy)benzoyl]pyrrolidine-3-carboxylic acid

C26H32N2O4 — CID 110142385

IUPAC(2S,3R)-2-(4-methylphenyl)-1-[4-(2-piperidin-1-ylethoxy)benzoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc([C@@H]2[C@H](C(=O)O)CCN2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C26H32N2O4/c1-19-5-7-20(8-6-19)24-23(26(30)31)13-16-28(24)25(29)21-9-11-22(12-10-21)32-18-17-27-14-3-2-4-15-27/h5-12,23-24H,2-4,13-18H2,1H3,(H,30,31)/t23-,24-/m1/s1
InChIKeyWACSOSHAJGYKDT-DNQXCXABSA-N
MW436.55 g/mol
LogP4.15
Rot. Bonds7

About (2S,3R)-2-(4-methylphenyl)-1-[4-(2-piperidin-1-ylethoxy)benzoyl]pyrrolidine-3-carboxylic acid

(2S,3R)-2-(4-methylphenyl)-1-[4-(2-piperidin-1-ylethoxy)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 110142385) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is (2S,3R)-2-(4-methylphenyl)-1-[4-(2-piperidin-1-ylethoxy)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-2-(4-methylphenyl)-1-[4-(2-piperidin-1-ylethoxy)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID110142385
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name(2S,3R)-2-(4-methylphenyl)-1-[4-(2-piperidin-1-ylethoxy)benzoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc([C@@H]2[C@H](C(=O)O)CCN2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C26H32N2O4/c1-19-5-7-20(8-6-19)24-23(26(30)31)13-16-28(24)25(29)21-9-11-22(12-10-21)32-18-17-27-14-3-2-4-15-27/h5-12,23-24H,2-4,13-18H2,1H3,(H,30,31)/t23-,24-/m1/s1
InChIKeyWACSOSHAJGYKDT-DNQXCXABSA-N
XLogP4.15
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoic acid
CID 19085087
4-methyl-N-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzamide
CID 15137005
(3S,4S)-4-methyl-1-[2-(4-methylphenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 98534348
4-[2-(azepan-1-yl)ethoxy]benzamide
CID 147487835
4-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]benzoic acid
CID 18678227
[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-propoxyphenyl)methanone
CID 17013777
[4-(3-piperidin-1-ylpropoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59640597
[(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 29348390
4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22137456
methane;4-(2-piperidin-1-ylethoxy)benzoic acid;4-(2-piperidin-1-ylethoxy)benzoyl chloride
CID 161045120
ethyl 1-[2-(4-methylphenoxy)ethyl]piperidine-3-carboxylate
CID 6459024

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(4-methylphenyl)-1-[4-(2-piperidin-1-ylethoxy)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3R)-2-(4-methylphenyl)-1-[4-(2-piperidin-1-ylethoxy)benzoyl]pyrrolidine-3-carboxylic acid (CID 110142385) is (2S,3R)-2-(4-methylphenyl)-1-[4-(2-piperidin-1-ylethoxy)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R)-2-(4-methylphenyl)-1-[4-(2-piperidin-1-ylethoxy)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3R)-2-(4-methylphenyl)-1-[4-(2-piperidin-1-ylethoxy)benzoyl]pyrrolidine-3-carboxylic acid is Cc1ccc([C@@H]2[C@H](C(=O)O)CCN2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1.
What is the InChIKey of (2S,3R)-2-(4-methylphenyl)-1-[4-(2-piperidin-1-ylethoxy)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is WACSOSHAJGYKDT-DNQXCXABSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-19-5-7-20(8-6-19)24-23(26(30)31)13-16-28(24)25(29)21-9-11-22(12-10-21)32-18-17-27-14-3-2-4-15-27/h5-12,23-24H,2-4,13-18H2,1H3,(H,30,31)/t23-,24-/m1/s1.
What are the key properties of (2S,3R)-2-(4-methylphenyl)-1-[4-(2-piperidin-1-ylethoxy)benzoyl]pyrrolidine-3-carboxylic acid?
(2S,3R)-2-(4-methylphenyl)-1-[4-(2-piperidin-1-ylethoxy)benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 436.55 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(4-methylphenyl)-1-[4-(2-piperidin-1-ylethoxy)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 110142385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).