2-[(3R,4S)-1-(2-methoxyacetyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid

C17H30N2O4 — CID 28959701

IUPAC2-[(3R,4S)-1-(2-methoxyacetyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
SMILESCOCC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCCCC2)C1
InChIInChI=1S/C17H30N2O4/c1-23-13-16(20)19-10-6-14(11-17(21)22)15(12-19)5-9-18-7-3-2-4-8-18/h14-15H,2-13H2,1H3,(H,21,22)/t14-,15-/m0/s1
InChIKeyQIXOJGDVPBUNBT-GJZGRUSLSA-N
MW326.44 g/mol
LogP1.45
Rot. Bonds7

About 2-[(3R,4S)-1-(2-methoxyacetyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid

2-[(3R,4S)-1-(2-methoxyacetyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid (PubChem CID 28959701) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(2-methoxyacetyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(2-methoxyacetyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
PubChem CID28959701
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Name2-[(3R,4S)-1-(2-methoxyacetyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
SMILESCOCC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCCCC2)C1
InChIInChI=1S/C17H30N2O4/c1-23-13-16(20)19-10-6-14(11-17(21)22)15(12-19)5-9-18-7-3-2-4-8-18/h14-15H,2-13H2,1H3,(H,21,22)/t14-,15-/m0/s1
InChIKeyQIXOJGDVPBUNBT-GJZGRUSLSA-N
XLogP1.45
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid
CID 74576902
2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid
CID 28959865
1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone
CID 72896707
2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(cyclohexylcarbamoyl)piperidin-4-yl]acetic acid
CID 28959904
1-(3-amino-4-ethylpiperidin-1-yl)-2-methoxyethanone
CID 165440680
2-[1-(cyclohexylcarbamoyl)-3-(2-piperazin-1-ylethyl)piperidin-4-yl]acetic acid
CID 75111317
2-[1-(cyclobutanecarbonyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 74419124
2-methoxy-1-[(3S)-3-methylpyrrolidin-1-yl]ethanone
CID 145013525
2-[(3R,4S)-1-(2-methoxyacetyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
CID 51136735
1-[2-[(3R,4S)-4-(carboxymethyl)-1-(phenylcarbamoyl)piperidin-3-yl]ethyl]piperidine-4-carboxylic acid
CID 28959506
2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 25313090
2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid
CID 162966155

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(2-methoxyacetyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(2-methoxyacetyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid (CID 28959701) is 2-[(3R,4S)-1-(2-methoxyacetyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(2-methoxyacetyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(2-methoxyacetyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid is COCC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCCCC2)C1.
What is the InChIKey of 2-[(3R,4S)-1-(2-methoxyacetyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid?
The InChIKey is QIXOJGDVPBUNBT-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H30N2O4/c1-23-13-16(20)19-10-6-14(11-17(21)22)15(12-19)5-9-18-7-3-2-4-8-18/h14-15H,2-13H2,1H3,(H,21,22)/t14-,15-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(2-methoxyacetyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(2-methoxyacetyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid has a molecular weight of 326.44 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(2-methoxyacetyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 28959701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).