3-[(2S)-1-[4-(2-amino-2-oxoethoxy)benzoyl]piperidin-2-yl]propanoic acid

C17H22N2O5 — CID 125118118

IUPAC3-[(2S)-1-[4-(2-amino-2-oxoethoxy)benzoyl]piperidin-2-yl]propanoic acid
SMILESNC(=O)COc1ccc(C(=O)N2CCCC[C@H]2CCC(=O)O)cc1
InChIInChI=1S/C17H22N2O5/c18-15(20)11-24-14-7-4-12(5-8-14)17(23)19-10-2-1-3-13(19)6-9-16(21)22/h4-5,7-8,13H,1-3,6,9-11H2,(H2,18,20)(H,21,22)/t13-/m0/s1
InChIKeyLTRUREZMWUIHFF-ZDUSSCGKSA-N
MW334.37 g/mol
LogP1.41
Rot. Bonds7

About 3-[(2S)-1-[4-(2-amino-2-oxoethoxy)benzoyl]piperidin-2-yl]propanoic acid

3-[(2S)-1-[4-(2-amino-2-oxoethoxy)benzoyl]piperidin-2-yl]propanoic acid (PubChem CID 125118118) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 3-[(2S)-1-[4-(2-amino-2-oxoethoxy)benzoyl]piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-1-[4-(2-amino-2-oxoethoxy)benzoyl]piperidin-2-yl]propanoic acid
PubChem CID125118118
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name3-[(2S)-1-[4-(2-amino-2-oxoethoxy)benzoyl]piperidin-2-yl]propanoic acid
SMILESNC(=O)COc1ccc(C(=O)N2CCCC[C@H]2CCC(=O)O)cc1
InChIInChI=1S/C17H22N2O5/c18-15(20)11-24-14-7-4-12(5-8-14)17(23)19-10-2-1-3-13(19)6-9-16(21)22/h4-5,7-8,13H,1-3,6,9-11H2,(H2,18,20)(H,21,22)/t13-/m0/s1
InChIKeyLTRUREZMWUIHFF-ZDUSSCGKSA-N
XLogP1.41
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2S)-1-[4-[(carbamoylamino)methyl]benzoyl]piperidin-2-yl]propanoic acid
CID 125118220
3-[(2S)-1-[2-(4-methylphenoxy)acetyl]piperidin-2-yl]propanoic acid
CID 124696443
3-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propanoic acid
CID 62216098
3-[1-[4-(phenylcarbamoyl)benzoyl]piperidin-2-yl]propanoic acid
CID 120536874
[2-(hydroxymethyl)piperidin-1-yl]-[4-(2-methylprop-2-enoxy)phenyl]methanone
CID 46986550
3-[(2R)-1-(4-pyrazol-1-ylbenzoyl)piperidin-2-yl]propanoic acid
CID 124701383
3-[(2R)-1-(4-fluoro-3-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 129369081
3-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 81458499
3-[1-(3-bromo-4-chlorobenzoyl)piperidin-2-yl]propanoic acid
CID 107997829
3-[(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidin-2-yl]propanoic acid
CID 124688643
3-[(2S)-1-(3-fluoro-4-methoxybenzoyl)piperidin-2-yl]propanoic acid
CID 124688675
(4-ethoxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421593

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[4-(2-amino-2-oxoethoxy)benzoyl]piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S)-1-[4-(2-amino-2-oxoethoxy)benzoyl]piperidin-2-yl]propanoic acid (CID 125118118) is 3-[(2S)-1-[4-(2-amino-2-oxoethoxy)benzoyl]piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-1-[4-(2-amino-2-oxoethoxy)benzoyl]piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-1-[4-(2-amino-2-oxoethoxy)benzoyl]piperidin-2-yl]propanoic acid is NC(=O)COc1ccc(C(=O)N2CCCC[C@H]2CCC(=O)O)cc1.
What is the InChIKey of 3-[(2S)-1-[4-(2-amino-2-oxoethoxy)benzoyl]piperidin-2-yl]propanoic acid?
The InChIKey is LTRUREZMWUIHFF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N2O5/c18-15(20)11-24-14-7-4-12(5-8-14)17(23)19-10-2-1-3-13(19)6-9-16(21)22/h4-5,7-8,13H,1-3,6,9-11H2,(H2,18,20)(H,21,22)/t13-/m0/s1.
What are the key properties of 3-[(2S)-1-[4-(2-amino-2-oxoethoxy)benzoyl]piperidin-2-yl]propanoic acid?
3-[(2S)-1-[4-(2-amino-2-oxoethoxy)benzoyl]piperidin-2-yl]propanoic acid has a molecular weight of 334.37 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[4-(2-amino-2-oxoethoxy)benzoyl]piperidin-2-yl]propanoic acid is sourced from PubChem (CID 125118118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).