3-(3,4,5-trimethylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H24N2O3 — CID 114543519

IUPAC3-(3,4,5-trimethylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC1CN(C(=O)C2C3C=CC(C3)C2C(=O)O)CC(C)N1C
InChIInChI=1S/C16H24N2O3/c1-9-7-18(8-10(2)17(9)3)15(19)13-11-4-5-12(6-11)14(13)16(20)21/h4-5,9-14H,6-8H2,1-3H3,(H,20,21)
InChIKeyGMZFFAQKTCLYCD-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.06
Rot. Bonds2

About 3-(3,4,5-trimethylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(3,4,5-trimethylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 114543519) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-(3,4,5-trimethylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3,4,5-trimethylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID114543519
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-(3,4,5-trimethylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC1CN(C(=O)C2C3C=CC(C3)C2C(=O)O)CC(C)N1C
InChIInChI=1S/C16H24N2O3/c1-9-7-18(8-10(2)17(9)3)15(19)13-11-4-5-12(6-11)14(13)16(20)21/h4-5,9-14H,6-8H2,1-3H3,(H,20,21)
InChIKeyGMZFFAQKTCLYCD-UHFFFAOYSA-N
XLogP1.06
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3,4,5-trimethylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-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

(1R,2S,3R,4S)-3-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99726372
(1R,2S,3S,4R)-3-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98042850
(1S,2R,3S,4R)-3-(pyrrolidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 95567551
3-(3-hydroxy-3-propan-2-ylazetidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 107214613
3-(4-propylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43346063
(2R,3S)-3-(4-hydroxypiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114091475
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;silver
CID 58884336
cis-(1S,3R)-3-(3,4,5-trimethylpiperazine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 114093101
3-(2-ethylmorpholine-4-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43562554
3-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114797251
(3S,5R)-3,4,5-trimethylpiperazine-1-carboxylic acid
CID 68968098
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;carbon monoxide
CID 88516165

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,5-trimethylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(3,4,5-trimethylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 114543519) is 3-(3,4,5-trimethylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(3,4,5-trimethylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(3,4,5-trimethylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC1CN(C(=O)C2C3C=CC(C3)C2C(=O)O)CC(C)N1C.
What is the InChIKey of 3-(3,4,5-trimethylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is GMZFFAQKTCLYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-9-7-18(8-10(2)17(9)3)15(19)13-11-4-5-12(6-11)14(13)16(20)21/h4-5,9-14H,6-8H2,1-3H3,(H,20,21).
What are the key properties of 3-(3,4,5-trimethylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(3,4,5-trimethylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 292.38 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,5-trimethylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 114543519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).