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

C16H20N2O3 — CID 81121194

IUPAC(3S)-1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)C2CNCc3ccccc32)C1
InChIInChI=1S/C16H20N2O3/c19-15(18-7-3-5-12(10-18)16(20)21)14-9-17-8-11-4-1-2-6-13(11)14/h1-2,4,6,12,14,17H,3,5,7-10H2,(H,20,21)/t12-,14?/m0/s1
InChIKeyGJFLQLDRIAGOPW-NBFOIZRFSA-N
MW288.35 g/mol
LogP1.20
Rot. Bonds2

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

(3S)-1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)piperidine-3-carboxylic acid (PubChem CID 81121194) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (3S)-1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)piperidine-3-carboxylic acid
PubChem CID81121194
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(3S)-1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)C2CNCc3ccccc32)C1
InChIInChI=1S/C16H20N2O3/c19-15(18-7-3-5-12(10-18)16(20)21)14-9-17-8-11-4-1-2-6-13(11)14/h1-2,4,6,12,14,17H,3,5,7-10H2,(H,20,21)/t12-,14?/m0/s1
InChIKeyGJFLQLDRIAGOPW-NBFOIZRFSA-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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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)piperidine-3-carboxylic acid (CID 81121194) is (3S)-1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)C2CNCc3ccccc32)C1.
What is the InChIKey of (3S)-1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is GJFLQLDRIAGOPW-NBFOIZRFSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-15(18-7-3-5-12(10-18)16(20)21)14-9-17-8-11-4-1-2-6-13(11)14/h1-2,4,6,12,14,17H,3,5,7-10H2,(H,20,21)/t12-,14?/m0/s1.
What are the key properties of (3S)-1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)piperidine-3-carboxylic acid?
(3S)-1-(1,2,3,4-tetrahydroisoquinoline-4-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 (3S)-1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 81121194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).