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

C17H23NO5 — CID 3784777

IUPAC3-(2-ethoxycarbonylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCOC(=O)C1CCCCN1C(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C17H23NO5/c1-2-23-17(22)12-5-3-4-8-18(12)15(19)13-10-6-7-11(9-10)14(13)16(20)21/h6-7,10-14H,2-5,8-9H2,1H3,(H,20,21)
InChIKeySCTROQPAEVNOJG-UHFFFAOYSA-N
MW321.37 g/mol
LogP1.45
Rot. Bonds4

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

3-(2-ethoxycarbonylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3784777) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 3-(2-ethoxycarbonylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-ethoxycarbonylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID3784777
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name3-(2-ethoxycarbonylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCOC(=O)C1CCCCN1C(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C17H23NO5/c1-2-23-17(22)12-5-3-4-8-18(12)15(19)13-10-6-7-11(9-10)14(13)16(20)21/h6-7,10-14H,2-5,8-9H2,1H3,(H,20,21)
InChIKeySCTROQPAEVNOJG-UHFFFAOYSA-N
XLogP1.45
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.45
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

2-(2-ethoxycarbonylpiperidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 103978462
(1S,2S,3S,4R)-3-ethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13005433
ethyl 1-(cyclopent-3-ene-1-carbonyl)piperidine-2-carboxylate
CID 79002856
ethyl 1-(tricyclo[3.2.1.02,4]octane-3-carbonyl)pyrrolidine-2-carboxylate
CID 103913398
ethyl 1-(2-aminocyclohexanecarbonyl)piperidine-2-carboxylate
CID 64824198
ethyl 1-(pyrrolidine-1-carbonyl)piperidine-2-carboxylate
CID 113331358
ethyl 1-[(3R)-piperidine-3-carbonyl]piperidine-2-carboxylate
CID 81128745
ethyl 1-(4-methylpiperidine-2-carbonyl)piperidine-2-carboxylate
CID 114423535
ethyl (2R)-1-prop-2-enoylpiperidine-2-carboxylate
CID 121255112
CID 59417753
CID 59417753
ethyl 1-(2,3-dimethylbutanoyl)piperidine-2-carboxylate
CID 78958335
1-[6-(2-ethoxycarbonylpyrrolidin-1-yl)-6-oxohexanoyl]pyrrolidine-2-carboxylic acid
CID 22398183

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxycarbonylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(2-ethoxycarbonylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3784777) is 3-(2-ethoxycarbonylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(2-ethoxycarbonylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(2-ethoxycarbonylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCOC(=O)C1CCCCN1C(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-(2-ethoxycarbonylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is SCTROQPAEVNOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-2-23-17(22)12-5-3-4-8-18(12)15(19)13-10-6-7-11(9-10)14(13)16(20)21/h6-7,10-14H,2-5,8-9H2,1H3,(H,20,21).
What are the key properties of 3-(2-ethoxycarbonylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(2-ethoxycarbonylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 321.37 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxycarbonylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 3784777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).