(3R)-3-(3-methylbut-2-enyl)-1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidine-3-carboxylic acid

C20H29N3O3 — CID 97115546

IUPAC(3R)-3-(3-methylbut-2-enyl)-1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidine-3-carboxylic acid
SMILESCC(C)=CC[C@]1(C(=O)O)CCCN(C(=O)c2nn(C)c3c2CCCC3)C1
InChIInChI=1S/C20H29N3O3/c1-14(2)9-11-20(19(25)26)10-6-12-23(13-20)18(24)17-15-7-4-5-8-16(15)22(3)21-17/h9H,4-8,10-13H2,1-3H3,(H,25,26)/t20-/m1/s1
InChIKeyCUSCMQLARIATRF-HXUWFJFHSA-N
MW359.47 g/mol
LogP2.96
Rot. Bonds4

About (3R)-3-(3-methylbut-2-enyl)-1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidine-3-carboxylic acid

(3R)-3-(3-methylbut-2-enyl)-1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidine-3-carboxylic acid (PubChem CID 97115546) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is (3R)-3-(3-methylbut-2-enyl)-1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(3-methylbut-2-enyl)-1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidine-3-carboxylic acid
PubChem CID97115546
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name(3R)-3-(3-methylbut-2-enyl)-1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidine-3-carboxylic acid
SMILESCC(C)=CC[C@]1(C(=O)O)CCCN(C(=O)c2nn(C)c3c2CCCC3)C1
InChIInChI=1S/C20H29N3O3/c1-14(2)9-11-20(19(25)26)10-6-12-23(13-20)18(24)17-15-7-4-5-8-16(15)22(3)21-17/h9H,4-8,10-13H2,1-3H3,(H,25,26)/t20-/m1/s1
InChIKeyCUSCMQLARIATRF-HXUWFJFHSA-N
XLogP2.96
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(3-methylbut-2-enyl)-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid
CID 97140635
(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)-piperidin-1-ylmethanone
CID 110388981
3-(3-methylbut-2-enyl)-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylic acid
CID 86283128
1-[2-[4-(hydroxymethyl)phenyl]acetyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
CID 72929349
(3R)-3-(3-methylbut-2-enyl)-1-[2-(triazol-2-yl)acetyl]piperidine-3-carboxylic acid
CID 97122700
N-[1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidin-4-yl]acetamide
CID 146552688
(3R)-3-(3-methylbut-2-enyl)-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid
CID 97154272
1-(1H-imidazol-2-ylmethyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
CID 70717173
(3S)-3-prop-2-enyl-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine-3-carboxylic acid
CID 97152804
(3R)-3-(3-methylbut-2-enyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylic acid
CID 97119130
[(5S)-1-methyl-5-piperidin-1-yl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 26220935
[4-(4-fluorophenyl)piperazin-1-yl]-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 110389026

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-methylbut-2-enyl)-1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R)-3-(3-methylbut-2-enyl)-1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidine-3-carboxylic acid (CID 97115546) is (3R)-3-(3-methylbut-2-enyl)-1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-3-(3-methylbut-2-enyl)-1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-3-(3-methylbut-2-enyl)-1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidine-3-carboxylic acid is CC(C)=CC[C@]1(C(=O)O)CCCN(C(=O)c2nn(C)c3c2CCCC3)C1.
What is the InChIKey of (3R)-3-(3-methylbut-2-enyl)-1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is CUSCMQLARIATRF-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-14(2)9-11-20(19(25)26)10-6-12-23(13-20)18(24)17-15-7-4-5-8-16(15)22(3)21-17/h9H,4-8,10-13H2,1-3H3,(H,25,26)/t20-/m1/s1.
What are the key properties of (3R)-3-(3-methylbut-2-enyl)-1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidine-3-carboxylic acid?
(3R)-3-(3-methylbut-2-enyl)-1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 359.47 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-methylbut-2-enyl)-1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 97115546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).