(3R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)piperidine-3-carboxylic acid

C16H26N2O3 — CID 81126775

IUPAC(3R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(C(=O)N2CCC3CCCCC3C2)C1
InChIInChI=1S/C16H26N2O3/c19-15(20)14-6-3-8-17(11-14)16(21)18-9-7-12-4-1-2-5-13(12)10-18/h12-14H,1-11H2,(H,19,20)/t12?,13?,14-/m1/s1
InChIKeyYBLHAGPFLIUZHV-JXQTWKCFSA-N
MW294.39 g/mol
LogP2.42
Rot. Bonds1

About (3R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)piperidine-3-carboxylic acid

(3R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)piperidine-3-carboxylic acid (PubChem CID 81126775) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is (3R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)piperidine-3-carboxylic acid
PubChem CID81126775
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name(3R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(C(=O)N2CCC3CCCCC3C2)C1
InChIInChI=1S/C16H26N2O3/c19-15(20)14-6-3-8-17(11-14)16(21)18-9-7-12-4-1-2-5-13(12)10-18/h12-14H,1-11H2,(H,19,20)/t12?,13?,14-/m1/s1
InChIKeyYBLHAGPFLIUZHV-JXQTWKCFSA-N
XLogP2.42
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-1-(4-aminopiperidine-1-carbonyl)piperidine-3-carboxylic acid
CID 81125729
(3R)-1-(2-cyclopentylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
CID 81120757
1-[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136251
(3R)-1-(3,4-dihydroxypyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
CID 106670650
(3R)-1-(3-pyrrolidin-1-ylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
CID 81120190
1-(4-methylazepane-1-carbonyl)piperidine-3-carboxylic acid
CID 63627410
(3S)-1-(3,4-dimethylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
CID 81123191
1-[4-(dimethylamino)piperidine-1-carbonyl]piperidine-3-carboxylic acid
CID 43586350
1-acetylpiperidine-3-carboxylic acid
CID 14043896
1-(4-methylsulfanylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
CID 123306117
(3R)-1-(4-hydroxy-3-methylpiperidine-1-carbonyl)piperidine-3-carboxylic acid
CID 104941009
1-[3-(aminomethyl)pyrrolidine-1-carbonyl]piperidine-3-carboxylic acid
CID 62064175

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)piperidine-3-carboxylic acid (CID 81126775) is (3R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(C(=O)N2CCC3CCCCC3C2)C1.
What is the InChIKey of (3R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is YBLHAGPFLIUZHV-JXQTWKCFSA-N. The full InChI is InChI=1S/C16H26N2O3/c19-15(20)14-6-3-8-17(11-14)16(21)18-9-7-12-4-1-2-5-13(12)10-18/h12-14H,1-11H2,(H,19,20)/t12?,13?,14-/m1/s1.
What are the key properties of (3R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)piperidine-3-carboxylic acid?
(3R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 294.39 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 81126775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).