(3R)-1-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)piperidine-3-carboxylic acid

C16H20N2O3 — CID 81127897

IUPAC(3R)-1-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(C(=O)C2NCCc3ccccc32)C1
InChIInChI=1S/C16H20N2O3/c19-15(18-9-3-5-12(10-18)16(20)21)14-13-6-2-1-4-11(13)7-8-17-14/h1-2,4,6,12,14,17H,3,5,7-10H2,(H,20,21)/t12-,14?/m1/s1
InChIKeyIPKWCUUBOQYEGX-PUODRLBUSA-N
MW288.35 g/mol
LogP1.20
Rot. Bonds2

About (3R)-1-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)piperidine-3-carboxylic acid

(3R)-1-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)piperidine-3-carboxylic acid (PubChem CID 81127897) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (3R)-1-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)piperidine-3-carboxylic acid
PubChem CID81127897
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(3R)-1-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(C(=O)C2NCCc3ccccc32)C1
InChIInChI=1S/C16H20N2O3/c19-15(18-9-3-5-12(10-18)16(20)21)14-13-6-2-1-4-11(13)7-8-17-14/h1-2,4,6,12,14,17H,3,5,7-10H2,(H,20,21)/t12-,14?/m1/s1
InChIKeyIPKWCUUBOQYEGX-PUODRLBUSA-N
XLogP1.20
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)piperidine-3-carboxylic acid
CID 81121194
N-[[(3R)-1-[(1S)-1,2,3,4-tetrahydroisoquinoline-1-carbonyl]piperidin-3-yl]methyl]butanamide
CID 99849899
argon;1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 160886017
3-methyl-1-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 63144521
[4-[(1R)-1-hydroxyethyl]piperidin-1-yl]-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanone
CID 99849919
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone
CID 107217931
2-methyl-1-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 79370152
1-(2,3-dihydro-1H-indole-3-carbonyl)piperidine-3-carboxylic acid
CID 80565554
1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]piperidine-3-carboxylic acid
CID 84588598
(3S)-1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]piperidine-3-carboxylic acid
CID 119174002
(3S)-1-(1,2,3,4-tetrahydroquinoline-3-carbonyl)piperidine-3-carboxylic acid
CID 106901635
[4-(methoxymethyl)piperidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone
CID 63978237

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)piperidine-3-carboxylic acid (CID 81127897) is (3R)-1-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(C(=O)C2NCCc3ccccc32)C1.
What is the InChIKey of (3R)-1-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is IPKWCUUBOQYEGX-PUODRLBUSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-15(18-9-3-5-12(10-18)16(20)21)14-13-6-2-1-4-11(13)7-8-17-14/h1-2,4,6,12,14,17H,3,5,7-10H2,(H,20,21)/t12-,14?/m1/s1.
What are the key properties of (3R)-1-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)piperidine-3-carboxylic acid?
(3R)-1-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 81127897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).