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

C16H22N2O3 — CID 107068810

IUPAC1-[2-(2-aminoethyl)benzoyl]-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)c2ccccc2CCN)C1C(=O)O
InChIInChI=1S/C16H22N2O3/c1-11-5-4-10-18(14(11)16(20)21)15(19)13-7-3-2-6-12(13)8-9-17/h2-3,6-7,11,14H,4-5,8-10,17H2,1H3,(H,20,21)
InChIKeyWPVKXQYPSMSVJC-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.51
Rot. Bonds4

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

1-[2-(2-aminoethyl)benzoyl]-3-methylpiperidine-2-carboxylic acid (PubChem CID 107068810) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[2-(2-aminoethyl)benzoyl]-3-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-aminoethyl)benzoyl]-3-methylpiperidine-2-carboxylic acid
PubChem CID107068810
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-[2-(2-aminoethyl)benzoyl]-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)c2ccccc2CCN)C1C(=O)O
InChIInChI=1S/C16H22N2O3/c1-11-5-4-10-18(14(11)16(20)21)15(19)13-7-3-2-6-12(13)8-9-17/h2-3,6-7,11,14H,4-5,8-10,17H2,1H3,(H,20,21)
InChIKeyWPVKXQYPSMSVJC-UHFFFAOYSA-N
XLogP1.51
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chlorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069786
(2R)-1-[2-(2-aminoethyl)benzoyl]piperidine-2-carboxylic acid
CID 79034919
1-[3-(2-aminophenyl)propanoyl]-3-methylpiperidine-2-carboxylic acid
CID 107273461
1-(3-chloro-2-fluorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069645
1-[4-(aminomethyl)benzoyl]-3-methylpiperidine-2-carboxylic acid
CID 107068830
1-[(2-carbamoylphenyl)methyl]-3-methylpiperidine-2-carboxylic acid
CID 107072129
3-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 66624873
1-(2-chloro-4,5-difluorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069594
1-(2,4-dibromobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107938402
[2-(2-aminoethyl)phenyl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103495362
1-(4-fluoro-2-hydroxybenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069257
3-methyl-1-(2-prop-2-enoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 102775190

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminoethyl)benzoyl]-3-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[2-(2-aminoethyl)benzoyl]-3-methylpiperidine-2-carboxylic acid (CID 107068810) is 1-[2-(2-aminoethyl)benzoyl]-3-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2-aminoethyl)benzoyl]-3-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(2-aminoethyl)benzoyl]-3-methylpiperidine-2-carboxylic acid is CC1CCCN(C(=O)c2ccccc2CCN)C1C(=O)O.
What is the InChIKey of 1-[2-(2-aminoethyl)benzoyl]-3-methylpiperidine-2-carboxylic acid?
The InChIKey is WPVKXQYPSMSVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11-5-4-10-18(14(11)16(20)21)15(19)13-7-3-2-6-12(13)8-9-17/h2-3,6-7,11,14H,4-5,8-10,17H2,1H3,(H,20,21).
What are the key properties of 1-[2-(2-aminoethyl)benzoyl]-3-methylpiperidine-2-carboxylic acid?
1-[2-(2-aminoethyl)benzoyl]-3-methylpiperidine-2-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminoethyl)benzoyl]-3-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 107068810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).