(2R,3R)-2-methyl-1-[2-(2-phenylethoxy)acetyl]piperidine-3-carboxylic acid

C17H23NO4 — CID 122115714

IUPAC(2R,3R)-2-methyl-1-[2-(2-phenylethoxy)acetyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)COCCc1ccccc1
InChIInChI=1S/C17H23NO4/c1-13-15(17(20)21)8-5-10-18(13)16(19)12-22-11-9-14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3,(H,20,21)/t13-,15-/m1/s1
InChIKeyCNJJKTUFFPJNHU-UKRRQHHQSA-N
MW305.37 g/mol
LogP1.96
Rot. Bonds6

About (2R,3R)-2-methyl-1-[2-(2-phenylethoxy)acetyl]piperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-[2-(2-phenylethoxy)acetyl]piperidine-3-carboxylic acid (PubChem CID 122115714) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-[2-(2-phenylethoxy)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-[2-(2-phenylethoxy)acetyl]piperidine-3-carboxylic acid
PubChem CID122115714
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(2R,3R)-2-methyl-1-[2-(2-phenylethoxy)acetyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)COCCc1ccccc1
InChIInChI=1S/C17H23NO4/c1-13-15(17(20)21)8-5-10-18(13)16(19)12-22-11-9-14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3,(H,20,21)/t13-,15-/m1/s1
InChIKeyCNJJKTUFFPJNHU-UKRRQHHQSA-N
XLogP1.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-phenylethoxy)acetyl]piperidine-2-carboxylic acid
CID 119176089
(2R,3R)-2-methyl-1-(3-phenylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 122114673
(2R,3R)-2-methyl-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122115329
(2R,3R)-1-[2-(4-benzylpiperazin-1-yl)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116171
(2S,3S)-1-[3-(4-ethoxyphenyl)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115501
2-[2-(2-phenylethoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212828
(2R,3R)-1-[3-(furan-2-yl)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116502
(2R,3R)-1-[2-(3-chlorophenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114931
(2R,3R)-1-[2-(4-carbamoylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122115605
(2R,3R)-1-[2-(3-acetylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114832
4-(2-phenylethoxy)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one
CID 95761632
2-(2-aminoethoxy)-1-(2-benzylpyrrolidin-1-yl)ethanone
CID 79473851

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-[2-(2-phenylethoxy)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-[2-(2-phenylethoxy)acetyl]piperidine-3-carboxylic acid (CID 122115714) is (2R,3R)-2-methyl-1-[2-(2-phenylethoxy)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-[2-(2-phenylethoxy)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-[2-(2-phenylethoxy)acetyl]piperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)COCCc1ccccc1.
What is the InChIKey of (2R,3R)-2-methyl-1-[2-(2-phenylethoxy)acetyl]piperidine-3-carboxylic acid?
The InChIKey is CNJJKTUFFPJNHU-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H23NO4/c1-13-15(17(20)21)8-5-10-18(13)16(19)12-22-11-9-14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3,(H,20,21)/t13-,15-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-[2-(2-phenylethoxy)acetyl]piperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-[2-(2-phenylethoxy)acetyl]piperidine-3-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-[2-(2-phenylethoxy)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122115714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).