1-[4-(aminomethyl)benzoyl]-3-methylpiperidine-2-carboxylic acid

C15H20N2O3 — CID 107068830

IUPAC1-[4-(aminomethyl)benzoyl]-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)c2ccc(CN)cc2)C1C(=O)O
InChIInChI=1S/C15H20N2O3/c1-10-3-2-8-17(13(10)15(19)20)14(18)12-6-4-11(9-16)5-7-12/h4-7,10,13H,2-3,8-9,16H2,1H3,(H,19,20)
InChIKeyXECWIUYNFTXZBJ-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.47
Rot. Bonds3

About 1-[4-(aminomethyl)benzoyl]-3-methylpiperidine-2-carboxylic acid

1-[4-(aminomethyl)benzoyl]-3-methylpiperidine-2-carboxylic acid (PubChem CID 107068830) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-[4-(aminomethyl)benzoyl]-3-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(aminomethyl)benzoyl]-3-methylpiperidine-2-carboxylic acid
PubChem CID107068830
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name1-[4-(aminomethyl)benzoyl]-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)c2ccc(CN)cc2)C1C(=O)O
InChIInChI=1S/C15H20N2O3/c1-10-3-2-8-17(13(10)15(19)20)14(18)12-6-4-11(9-16)5-7-12/h4-7,10,13H,2-3,8-9,16H2,1H3,(H,19,20)
InChIKeyXECWIUYNFTXZBJ-UHFFFAOYSA-N
XLogP1.47
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(aminomethyl)phenyl]-(2-ethylpyrrolidin-1-yl)methanone
CID 55029111
1-(3,4-dichlorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069840
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-(aminomethyl)phenyl]methanone
CID 43627930
3-methyl-1-(5-methylfuran-2-carbonyl)piperidine-2-carboxylic acid
CID 107069604
1-(2,3-dihydro-1H-isoindole-5-carbonyl)-3-methylpiperidine-2-carboxylic acid
CID 107068936
3-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 66624873
3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-2-carboxylic acid
CID 107069526
1-[2-(2-aminoethyl)benzoyl]-3-methylpiperidine-2-carboxylic acid
CID 107068810
1-[4-(aminomethyl)benzoyl]-N,N-diethylpyrrolidine-2-carboxamide;hydrochloride
CID 119305873
1-[4-(aminomethyl)benzoyl]piperidine-3-carboxylic acid
CID 61157537
1-(2-chlorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069786
4-[(2R,3S)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]benzamide
CID 124696949

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)benzoyl]-3-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[4-(aminomethyl)benzoyl]-3-methylpiperidine-2-carboxylic acid (CID 107068830) is 1-[4-(aminomethyl)benzoyl]-3-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-(aminomethyl)benzoyl]-3-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[4-(aminomethyl)benzoyl]-3-methylpiperidine-2-carboxylic acid is CC1CCCN(C(=O)c2ccc(CN)cc2)C1C(=O)O.
What is the InChIKey of 1-[4-(aminomethyl)benzoyl]-3-methylpiperidine-2-carboxylic acid?
The InChIKey is XECWIUYNFTXZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10-3-2-8-17(13(10)15(19)20)14(18)12-6-4-11(9-16)5-7-12/h4-7,10,13H,2-3,8-9,16H2,1H3,(H,19,20).
What are the key properties of 1-[4-(aminomethyl)benzoyl]-3-methylpiperidine-2-carboxylic acid?
1-[4-(aminomethyl)benzoyl]-3-methylpiperidine-2-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)benzoyl]-3-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 107068830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).