3-methyl-1-(2-phenylmethoxyacetyl)piperidine-3-carboxylic acid

C16H21NO4 — CID 63133590

IUPAC3-methyl-1-(2-phenylmethoxyacetyl)piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)COCc2ccccc2)C1
InChIInChI=1S/C16H21NO4/c1-16(15(19)20)8-5-9-17(12-16)14(18)11-21-10-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3,(H,19,20)
InChIKeyDKTKBXGXFCPVGQ-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.92
Rot. Bonds5

About 3-methyl-1-(2-phenylmethoxyacetyl)piperidine-3-carboxylic acid

3-methyl-1-(2-phenylmethoxyacetyl)piperidine-3-carboxylic acid (PubChem CID 63133590) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-methyl-1-(2-phenylmethoxyacetyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(2-phenylmethoxyacetyl)piperidine-3-carboxylic acid
PubChem CID63133590
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-methyl-1-(2-phenylmethoxyacetyl)piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)COCc2ccccc2)C1
InChIInChI=1S/C16H21NO4/c1-16(15(19)20)8-5-9-17(12-16)14(18)11-21-10-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3,(H,19,20)
InChIKeyDKTKBXGXFCPVGQ-UHFFFAOYSA-N
XLogP1.92
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-[2-(2-phenylmethoxyphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 119256206
1-(azepan-1-yl)-2-phenylmethoxyethanone
CID 60646013
1-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 97156480
1-[(2S)-2-amino-3-phenylpropanoyl]-3-methylpiperidine-3-carboxylic acid
CID 63134188
1-[2-(4-chlorophenoxy)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 63133874
(3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 71814981
1-[2-(4-methoxyphenyl)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 63133873
3-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylate
CID 134129406
1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 72854004
1-[2-(furan-2-carbonylamino)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 63134020
1-[3-(4-aminophenyl)propanoyl]-3-methylpiperidine-3-carboxylic acid
CID 115341439
benzyl (3R)-3-amino-3-methylpiperidine-1-carboxylate;hydrochloride
CID 119081423

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-phenylmethoxyacetyl)piperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(2-phenylmethoxyacetyl)piperidine-3-carboxylic acid (CID 63133590) is 3-methyl-1-(2-phenylmethoxyacetyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(2-phenylmethoxyacetyl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(2-phenylmethoxyacetyl)piperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(C(=O)COCc2ccccc2)C1.
What is the InChIKey of 3-methyl-1-(2-phenylmethoxyacetyl)piperidine-3-carboxylic acid?
The InChIKey is DKTKBXGXFCPVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(15(19)20)8-5-9-17(12-16)14(18)11-21-10-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3,(H,19,20).
What are the key properties of 3-methyl-1-(2-phenylmethoxyacetyl)piperidine-3-carboxylic acid?
3-methyl-1-(2-phenylmethoxyacetyl)piperidine-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-phenylmethoxyacetyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 63133590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).