ethyl (1R,5S,9R)-3-ethyl-9-prop-2-enoxy-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate

C19H31NO3 — CID 102072492

IUPACethyl (1R,5S,9R)-3-ethyl-9-prop-2-enoxy-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate
SMILESC=CCO[C@@H]1[C@]2(CC=C)CCC[C@@]1(C(=O)OCC)CN(CC)C2
InChIInChI=1S/C19H31NO3/c1-5-10-18-11-9-12-19(17(21)22-8-4,15-20(7-3)14-18)16(18)23-13-6-2/h5-6,16H,1-2,7-15H2,3-4H3/t16-,18-,19-/m1/s1
InChIKeyKSKIOWDLRHQTCJ-BHIYHBOVSA-N
MW321.46 g/mol
LogP3.19
Rot. Bonds8

About ethyl (1R,5S,9R)-3-ethyl-9-prop-2-enoxy-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate

ethyl (1R,5S,9R)-3-ethyl-9-prop-2-enoxy-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate (PubChem CID 102072492) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is ethyl (1R,5S,9R)-3-ethyl-9-prop-2-enoxy-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S,9R)-3-ethyl-9-prop-2-enoxy-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate
PubChem CID102072492
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Nameethyl (1R,5S,9R)-3-ethyl-9-prop-2-enoxy-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate
SMILESC=CCO[C@@H]1[C@]2(CC=C)CCC[C@@]1(C(=O)OCC)CN(CC)C2
InChIInChI=1S/C19H31NO3/c1-5-10-18-11-9-12-19(17(21)22-8-4,15-20(7-3)14-18)16(18)23-13-6-2/h5-6,16H,1-2,7-15H2,3-4H3/t16-,18-,19-/m1/s1
InChIKeyKSKIOWDLRHQTCJ-BHIYHBOVSA-N
XLogP3.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1R,5S,9R)-3-ethyl-9-prop-2-enoxy-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate with MolForge

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Related Compounds

ethyl 1-prop-2-enylcyclopropane-1-carboxylate
CID 12619317
ethyl (1S,5S)-3-ethyl-9-(methoxymethyl)-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 135037206
ethyl 1-(prop-2-enylamino)cyclopropane-1-carboxylate
CID 103439526
cis-ethyl (1R,2R)-2-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate
CID 101032729
ethyl (2S)-6-oxo-1,2-bis(prop-2-enyl)piperidine-2-carboxylate
CID 100985639
ethyl (3aS,7aS)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate
CID 71725973
cis-ethyl (1R,2R)-2-prop-1-en-2-yl-1-prop-2-enylcyclobutane-1-carboxylate
CID 102361777
cis-ethyl (1S,2S)-2-prop-1-en-2-yl-1-prop-2-enylcyclobutane-1-carboxylate
CID 10632182
ethyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 11074660
1-ethyl-4-prop-2-enylpiperidine-4-carboxylic acid
CID 163236372
ethyl (2S)-1-amino-2-ethenylcyclopropane-1-carboxylate;hydrochloride
CID 69120014
ethyl 1-ethyl-4-(propan-2-ylamino)piperidine-4-carboxylate
CID 60787165

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S,9R)-3-ethyl-9-prop-2-enoxy-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The IUPAC name of ethyl (1R,5S,9R)-3-ethyl-9-prop-2-enoxy-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate (CID 102072492) is ethyl (1R,5S,9R)-3-ethyl-9-prop-2-enoxy-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate.
What is the SMILES notation for ethyl (1R,5S,9R)-3-ethyl-9-prop-2-enoxy-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The canonical SMILES for ethyl (1R,5S,9R)-3-ethyl-9-prop-2-enoxy-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate is C=CCO[C@@H]1[C@]2(CC=C)CCC[C@@]1(C(=O)OCC)CN(CC)C2.
What is the InChIKey of ethyl (1R,5S,9R)-3-ethyl-9-prop-2-enoxy-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The InChIKey is KSKIOWDLRHQTCJ-BHIYHBOVSA-N. The full InChI is InChI=1S/C19H31NO3/c1-5-10-18-11-9-12-19(17(21)22-8-4,15-20(7-3)14-18)16(18)23-13-6-2/h5-6,16H,1-2,7-15H2,3-4H3/t16-,18-,19-/m1/s1.
What are the key properties of ethyl (1R,5S,9R)-3-ethyl-9-prop-2-enoxy-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate?
ethyl (1R,5S,9R)-3-ethyl-9-prop-2-enoxy-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate has a molecular weight of 321.46 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S,9R)-3-ethyl-9-prop-2-enoxy-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate is sourced from PubChem (CID 102072492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).