ethyl 3-isocyanatobicyclo[2.2.2]octane-2-carboxylate

C12H17NO3 — CID 20525071

IUPACethyl 3-isocyanatobicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)C1C2CCC(CC2)C1N=C=O
InChIInChI=1S/C12H17NO3/c1-2-16-12(15)10-8-3-5-9(6-4-8)11(10)13-7-14/h8-11H,2-6H2,1H3
InChIKeyBPFAOZZMZRUVBQ-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.69
Rot. Bonds3

About ethyl 3-isocyanatobicyclo[2.2.2]octane-2-carboxylate

ethyl 3-isocyanatobicyclo[2.2.2]octane-2-carboxylate (PubChem CID 20525071) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is ethyl 3-isocyanatobicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-isocyanatobicyclo[2.2.2]octane-2-carboxylate
PubChem CID20525071
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Nameethyl 3-isocyanatobicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)C1C2CCC(CC2)C1N=C=O
InChIInChI=1S/C12H17NO3/c1-2-16-12(15)10-8-3-5-9(6-4-8)11(10)13-7-14/h8-11H,2-6H2,1H3
InChIKeyBPFAOZZMZRUVBQ-UHFFFAOYSA-N
XLogP1.69
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-isocyanatobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 20525128
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
ethyl 3-aminobicyclo[2.2.2]octane-2-carboxylate
CID 122519866
ethyl (2S,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate
CID 131632299
ethyl (3S)-3-hydroxybicyclo[2.2.2]octane-2-carboxylate
CID 146555568
ethyl (2R,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate;hydrochloride
CID 154706269
ethyl (1R,2R,3S,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylate
CID 98135731
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
ethyl (2S,3S)-3-[[[[amino(chloro)methylidene]amino]-(3-fluoro-1H-pyrrol-2-yl)methylidene]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 154956265
ethyl (1R,4S,7S)-2-azabicyclo[2.2.1]heptane-7-carboxylate
CID 11423819

Frequently Asked Questions

What is the IUPAC name of ethyl 3-isocyanatobicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl 3-isocyanatobicyclo[2.2.2]octane-2-carboxylate (CID 20525071) is ethyl 3-isocyanatobicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl 3-isocyanatobicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl 3-isocyanatobicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)C1C2CCC(CC2)C1N=C=O.
What is the InChIKey of ethyl 3-isocyanatobicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is BPFAOZZMZRUVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-2-16-12(15)10-8-3-5-9(6-4-8)11(10)13-7-14/h8-11H,2-6H2,1H3.
What are the key properties of ethyl 3-isocyanatobicyclo[2.2.2]octane-2-carboxylate?
ethyl 3-isocyanatobicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 223.27 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-isocyanatobicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 20525071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).