2-[4-[[(3R)-3-carbamoyl-3-methylpiperidin-1-yl]methyl]phenyl]benzoic acid

C21H24N2O3 — CID 125014660

IUPAC2-[4-[[(3R)-3-carbamoyl-3-methylpiperidin-1-yl]methyl]phenyl]benzoic acid
SMILESC[C@@]1(C(N)=O)CCCN(Cc2ccc(-c3ccccc3C(=O)O)cc2)C1
InChIInChI=1S/C21H24N2O3/c1-21(20(22)26)11-4-12-23(14-21)13-15-7-9-16(10-8-15)17-5-2-3-6-18(17)19(24)25/h2-3,5-10H,4,11-14H2,1H3,(H2,22,26)(H,24,25)/t21-/m1/s1
InChIKeyWOAMMDAMZIEMAD-OAQYLSRUSA-N
MW352.43 g/mol
LogP3.14
Rot. Bonds5

About 2-[4-[[(3R)-3-carbamoyl-3-methylpiperidin-1-yl]methyl]phenyl]benzoic acid

2-[4-[[(3R)-3-carbamoyl-3-methylpiperidin-1-yl]methyl]phenyl]benzoic acid (PubChem CID 125014660) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-[4-[[(3R)-3-carbamoyl-3-methylpiperidin-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[(3R)-3-carbamoyl-3-methylpiperidin-1-yl]methyl]phenyl]benzoic acid
PubChem CID125014660
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name2-[4-[[(3R)-3-carbamoyl-3-methylpiperidin-1-yl]methyl]phenyl]benzoic acid
SMILESC[C@@]1(C(N)=O)CCCN(Cc2ccc(-c3ccccc3C(=O)O)cc2)C1
InChIInChI=1S/C21H24N2O3/c1-21(20(22)26)11-4-12-23(14-21)13-15-7-9-16(10-8-15)17-5-2-3-6-18(17)19(24)25/h2-3,5-10H,4,11-14H2,1H3,(H2,22,26)(H,24,25)/t21-/m1/s1
InChIKeyWOAMMDAMZIEMAD-OAQYLSRUSA-N
XLogP3.14
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-benzylpiperidine-3-carboxamide
CID 60795458
2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)piperidin-1-yl]methyl]phenyl]benzoic acid
CID 124952709
1-[(3,4-dichlorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63137019
3-methyl-1-[(4-nitrophenyl)methyl]piperidine-3-carboxylic acid
CID 63136944
2-[4-[[2-methyl-2-(4-methyl-1H-pyrazol-5-yl)morpholin-4-yl]methyl]phenyl]benzoic acid
CID 110097245
2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzoic acid
CID 110097407
1-benzyl-3-methylpiperidin-3-ol
CID 15283107
2-[4-[(2-butyl-1,4-dioxo-2,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoic acid
CID 10764613
1-[[2-(aminomethyl)phenyl]methyl]-3-methylpyrrolidine-3-carboxamide
CID 114081807
2-[4-[[(3S)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenyl]benzoic acid
CID 124973403
1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-3-methylpiperidine-3-carboxylic acid
CID 65068621
[(3S)-3-amino-1-benzylpiperidin-3-yl]methanol
CID 51892328

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R)-3-carbamoyl-3-methylpiperidin-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[(3R)-3-carbamoyl-3-methylpiperidin-1-yl]methyl]phenyl]benzoic acid (CID 125014660) is 2-[4-[[(3R)-3-carbamoyl-3-methylpiperidin-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[(3R)-3-carbamoyl-3-methylpiperidin-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[(3R)-3-carbamoyl-3-methylpiperidin-1-yl]methyl]phenyl]benzoic acid is C[C@@]1(C(N)=O)CCCN(Cc2ccc(-c3ccccc3C(=O)O)cc2)C1.
What is the InChIKey of 2-[4-[[(3R)-3-carbamoyl-3-methylpiperidin-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is WOAMMDAMZIEMAD-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-21(20(22)26)11-4-12-23(14-21)13-15-7-9-16(10-8-15)17-5-2-3-6-18(17)19(24)25/h2-3,5-10H,4,11-14H2,1H3,(H2,22,26)(H,24,25)/t21-/m1/s1.
What are the key properties of 2-[4-[[(3R)-3-carbamoyl-3-methylpiperidin-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[(3R)-3-carbamoyl-3-methylpiperidin-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 352.43 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3R)-3-carbamoyl-3-methylpiperidin-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 125014660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).