[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C17H25NO3 — CID 23827018

IUPAC[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1CC(C)CN(C(=O)COC(=O)C2CC3C=CC2C3)C1
InChIInChI=1S/C17H25NO3/c1-11-5-12(2)9-18(8-11)16(19)10-21-17(20)15-7-13-3-4-14(15)6-13/h3-4,11-15H,5-10H2,1-2H3
InChIKeyMHKSGUCYUOWTCN-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.25
Rot. Bonds3

About [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 23827018) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID23827018
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1CC(C)CN(C(=O)COC(=O)C2CC3C=CC2C3)C1
InChIInChI=1S/C17H25NO3/c1-11-5-12(2)9-18(8-11)16(19)10-21-17(20)15-7-13-3-4-14(15)6-13/h3-4,11-15H,5-10H2,1-2H3
InChIKeyMHKSGUCYUOWTCN-UHFFFAOYSA-N
XLogP2.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 71023765
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 174980269
butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11074293
4-hydroxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22987067
methyl (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964695
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102406516
2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propan-2-yloxy]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 168788157
2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 171770501
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 171770545
2-piperidin-1-ylethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22955728
2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22023936
(1,3-dihydroxy-2-methylpropan-2-yl) (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11831113

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 23827018) is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC1CC(C)CN(C(=O)COC(=O)C2CC3C=CC2C3)C1.
What is the InChIKey of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is MHKSGUCYUOWTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-11-5-12(2)9-18(8-11)16(19)10-21-17(20)15-7-13-3-4-14(15)6-13/h3-4,11-15H,5-10H2,1-2H3.
What are the key properties of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 23827018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).