1-[[3-[4-(2-carboxypropyl)phenyl]phenyl]methyl]piperidine-2-carboxylic acid

C23H27NO4 — CID 142053504

IUPAC1-[[3-[4-(2-carboxypropyl)phenyl]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCC(Cc1ccc(-c2cccc(CN3CCCCC3C(=O)O)c2)cc1)C(=O)O
InChIInChI=1S/C23H27NO4/c1-16(22(25)26)13-17-8-10-19(11-9-17)20-6-4-5-18(14-20)15-24-12-3-2-7-21(24)23(27)28/h4-6,8-11,14,16,21H,2-3,7,12-13,15H2,1H3,(H,25,26)(H,27,28)
InChIKeyROAPFBOZIWAESD-UHFFFAOYSA-N
MW381.47 g/mol
LogP4.06
Rot. Bonds7

About 1-[[3-[4-(2-carboxypropyl)phenyl]phenyl]methyl]piperidine-2-carboxylic acid

1-[[3-[4-(2-carboxypropyl)phenyl]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 142053504) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 1-[[3-[4-(2-carboxypropyl)phenyl]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[4-(2-carboxypropyl)phenyl]phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID142053504
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name1-[[3-[4-(2-carboxypropyl)phenyl]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCC(Cc1ccc(-c2cccc(CN3CCCCC3C(=O)O)c2)cc1)C(=O)O
InChIInChI=1S/C23H27NO4/c1-16(22(25)26)13-17-8-10-19(11-9-17)20-6-4-5-18(14-20)15-24-12-3-2-7-21(24)23(27)28/h4-6,8-11,14,16,21H,2-3,7,12-13,15H2,1H3,(H,25,26)(H,27,28)
InChIKeyROAPFBOZIWAESD-UHFFFAOYSA-N
XLogP4.06
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-hydroxyphenyl)methyl]piperidine-2-carboxylic acid
CID 65054111
1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid
CID 114239898
1-[[3-(2-methylphenyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122036442
1-[(3-cyclopentyloxyphenyl)methyl]piperidine-2-carboxylic acid
CID 122040362
(2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 51441049
(2S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 67172686
(2S)-1-[(3-ethyl-4-hydroxyphenyl)methyl]piperidine-2-carboxylic acid
CID 134313054
1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 134799026
1-[(4-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 4021400
2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid
CID 166770247
(2S)-1-[[3-(dimethylsulfamoyl)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910755
(2R)-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 7048458

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-(2-carboxypropyl)phenyl]phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[[3-[4-(2-carboxypropyl)phenyl]phenyl]methyl]piperidine-2-carboxylic acid (CID 142053504) is 1-[[3-[4-(2-carboxypropyl)phenyl]phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[[3-[4-(2-carboxypropyl)phenyl]phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[[3-[4-(2-carboxypropyl)phenyl]phenyl]methyl]piperidine-2-carboxylic acid is CC(Cc1ccc(-c2cccc(CN3CCCCC3C(=O)O)c2)cc1)C(=O)O.
What is the InChIKey of 1-[[3-[4-(2-carboxypropyl)phenyl]phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is ROAPFBOZIWAESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-16(22(25)26)13-17-8-10-19(11-9-17)20-6-4-5-18(14-20)15-24-12-3-2-7-21(24)23(27)28/h4-6,8-11,14,16,21H,2-3,7,12-13,15H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 1-[[3-[4-(2-carboxypropyl)phenyl]phenyl]methyl]piperidine-2-carboxylic acid?
1-[[3-[4-(2-carboxypropyl)phenyl]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 381.47 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[4-(2-carboxypropyl)phenyl]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 142053504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).