3-(methylamino)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C12H19NO2 — CID 58816853

IUPAC3-(methylamino)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCNCCCOC(=O)C1CC2C=CC1C2
InChIInChI=1S/C12H19NO2/c1-13-5-2-6-15-12(14)11-8-9-3-4-10(11)7-9/h3-4,9-11,13H,2,5-8H2,1H3
InChIKeySUQKJDUAZMGCFI-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.35
Rot. Bonds5

About 3-(methylamino)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

3-(methylamino)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 58816853) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 3-(methylamino)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name3-(methylamino)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID58816853
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name3-(methylamino)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCNCCCOC(=O)C1CC2C=CC1C2
InChIInChI=1S/C12H19NO2/c1-13-5-2-6-15-12(14)11-8-9-3-4-10(11)7-9/h3-4,9-11,13H,2,5-8H2,1H3
InChIKeySUQKJDUAZMGCFI-UHFFFAOYSA-N
XLogP1.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11074293
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-methylpentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155012012
4-hydroxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22987067
ethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10899051
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-[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-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 171770545
(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59000332
(5-hydroxy-5-methylheptyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22179006
methyl (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964695
6-phenoxyhexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101050301

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 3-(methylamino)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 58816853) is 3-(methylamino)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 3-(methylamino)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 3-(methylamino)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is CNCCCOC(=O)C1CC2C=CC1C2.
What is the InChIKey of 3-(methylamino)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is SUQKJDUAZMGCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-13-5-2-6-15-12(14)11-8-9-3-4-10(11)7-9/h3-4,9-11,13H,2,5-8H2,1H3.
What are the key properties of 3-(methylamino)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
3-(methylamino)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 209.29 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 58816853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).