1-azabicyclo[2.2.2]octan-3-yl furan-2-carboxylate

C12H15NO3 — CID 3900634

IUPAC1-azabicyclo[2.2.2]octan-3-yl furan-2-carboxylate
SMILESO=C(OC1CN2CCC1CC2)c1ccco1
InChIInChI=1S/C12H15NO3/c14-12(10-2-1-7-15-10)16-11-8-13-5-3-9(11)4-6-13/h1-2,7,9,11H,3-6,8H2
InChIKeyHJIWCIVMJCQGQW-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.53
Rot. Bonds2

About 1-azabicyclo[2.2.2]octan-3-yl furan-2-carboxylate

1-azabicyclo[2.2.2]octan-3-yl furan-2-carboxylate (PubChem CID 3900634) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl furan-2-carboxylate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl furan-2-carboxylate
PubChem CID3900634
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl furan-2-carboxylate
SMILESO=C(OC1CN2CCC1CC2)c1ccco1
InChIInChI=1S/C12H15NO3/c14-12(10-2-1-7-15-10)16-11-8-13-5-3-9(11)4-6-13/h1-2,7,9,11H,3-6,8H2
InChIKeyHJIWCIVMJCQGQW-UHFFFAOYSA-N
XLogP1.53
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl furan-2-carboxylate
CID 144855391
[(3S,3aR,6S,6aS)-6-(furan-2-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] furan-2-carboxylate
CID 11872133
[(3S,3aS,6R,6aS)-6-(furan-2-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] furan-2-carboxylate
CID 7075036
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzylcarbamate
CID 144638928
cyclopentyl furan-2-carboxylate
CID 565207
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)carbamate
CID 10132379
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2,3-diphenylpropanoate
CID 66958912
[16-(furan-2-carbonyloxy)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] furan-2-carboxylate
CID 170936704
N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-oxoethyl]furan-2-carboxamide
CID 91948672
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)carbamate
CID 6927846
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)carbamate
CID 6927848
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylpropanoate
CID 144638538

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl furan-2-carboxylate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl furan-2-carboxylate (CID 3900634) is 1-azabicyclo[2.2.2]octan-3-yl furan-2-carboxylate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl furan-2-carboxylate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl furan-2-carboxylate is O=C(OC1CN2CCC1CC2)c1ccco1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl furan-2-carboxylate?
The InChIKey is HJIWCIVMJCQGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c14-12(10-2-1-7-15-10)16-11-8-13-5-3-9(11)4-6-13/h1-2,7,9,11H,3-6,8H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl furan-2-carboxylate?
1-azabicyclo[2.2.2]octan-3-yl furan-2-carboxylate has a molecular weight of 221.26 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl furan-2-carboxylate is sourced from PubChem (CID 3900634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).