2-[(3R,4S)-4-(carboxymethyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-1-yl]-2-oxoacetic acid

C19H22N2O5 — CID 56773968

IUPAC2-[(3R,4S)-4-(carboxymethyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-1-yl]-2-oxoacetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)C(=O)O)C[C@@H]1CC1=NCCc2ccccc21
InChIInChI=1S/C19H22N2O5/c22-17(23)10-13-6-8-21(18(24)19(25)26)11-14(13)9-16-15-4-2-1-3-12(15)5-7-20-16/h1-4,13-14H,5-11H2,(H,22,23)(H,25,26)/t13-,14-/m0/s1
InChIKeyXRLIDBWEWNHQIG-KBPBESRZSA-N
MW358.39 g/mol
LogP1.45
Rot. Bonds4

About 2-[(3R,4S)-4-(carboxymethyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-1-yl]-2-oxoacetic acid

2-[(3R,4S)-4-(carboxymethyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-1-yl]-2-oxoacetic acid (PubChem CID 56773968) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is 2-[(3R,4S)-4-(carboxymethyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-4-(carboxymethyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-1-yl]-2-oxoacetic acid
PubChem CID56773968
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name2-[(3R,4S)-4-(carboxymethyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-1-yl]-2-oxoacetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)C(=O)O)C[C@@H]1CC1=NCCc2ccccc21
InChIInChI=1S/C19H22N2O5/c22-17(23)10-13-6-8-21(18(24)19(25)26)11-14(13)9-16-15-4-2-1-3-12(15)5-7-20-16/h1-4,13-14H,5-11H2,(H,22,23)(H,25,26)/t13-,14-/m0/s1
InChIKeyXRLIDBWEWNHQIG-KBPBESRZSA-N
XLogP1.45
TPSA107.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid
CID 51136694
2-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-4-yl]acetic acid
CID 51136710
2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
CID 51136738
2-[1-(cyclobutanecarbonyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
CID 75614736
2-[(3R,4S)-1-(2-methoxyacetyl)-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
CID 51136735
2-[1-(ethylcarbamoyl)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
CID 75614668
2-[(3R,4S)-1-hexanoyl-3-[(7-methyl-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
CID 51136732
2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid
CID 51136610
2-[(3R,4S)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid
CID 51136668
2-[1-hexanoyl-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
CID 75614651
2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetic acid
CID 51136600
2-[(3R,4S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
CID 51136648

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-(carboxymethyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[(3R,4S)-4-(carboxymethyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-1-yl]-2-oxoacetic acid (CID 56773968) is 2-[(3R,4S)-4-(carboxymethyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[(3R,4S)-4-(carboxymethyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[(3R,4S)-4-(carboxymethyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-1-yl]-2-oxoacetic acid is O=C(O)C[C@@H]1CCN(C(=O)C(=O)O)C[C@@H]1CC1=NCCc2ccccc21.
What is the InChIKey of 2-[(3R,4S)-4-(carboxymethyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-1-yl]-2-oxoacetic acid?
The InChIKey is XRLIDBWEWNHQIG-KBPBESRZSA-N. The full InChI is InChI=1S/C19H22N2O5/c22-17(23)10-13-6-8-21(18(24)19(25)26)11-14(13)9-16-15-4-2-1-3-12(15)5-7-20-16/h1-4,13-14H,5-11H2,(H,22,23)(H,25,26)/t13-,14-/m0/s1.
What are the key properties of 2-[(3R,4S)-4-(carboxymethyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-1-yl]-2-oxoacetic acid?
2-[(3R,4S)-4-(carboxymethyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-1-yl]-2-oxoacetic acid has a molecular weight of 358.39 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-4-(carboxymethyl)-3-(3,4-dihydroisoquinolin-1-ylmethyl)piperidin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 56773968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).