2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]prop-2-enoic acid

C11H18N2O2 — CID 103235388

IUPAC2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]prop-2-enoic acid
SMILESC=C(CNC1CN2CCC1CC2)C(=O)O
InChIInChI=1S/C11H18N2O2/c1-8(11(14)15)6-12-10-7-13-4-2-9(10)3-5-13/h9-10,12H,1-7H2,(H,14,15)
InChIKeyLLRFFGFEUVLSPO-UHFFFAOYSA-N
MW210.28 g/mol
LogP0.31
Rot. Bonds4

About 2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]prop-2-enoic acid

2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]prop-2-enoic acid (PubChem CID 103235388) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]prop-2-enoic acid
PubChem CID103235388
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]prop-2-enoic acid
SMILESC=C(CNC1CN2CCC1CC2)C(=O)O
InChIInChI=1S/C11H18N2O2/c1-8(11(14)15)6-12-10-7-13-4-2-9(10)3-5-13/h9-10,12H,1-7H2,(H,14,15)
InChIKeyLLRFFGFEUVLSPO-UHFFFAOYSA-N
XLogP0.31
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbut-2-enoic acid
CID 103235366
2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(2-cyanoethyl)acetamide
CID 43180244
2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-pentan-2-ylacetamide
CID 60690885
4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499037
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(cyclopropylamino)acetamide
CID 60687389
2-(1-azabicyclo[3.2.1]octan-4-ylamino)acetamide
CID 105363555
2-[[(2,3-dimethylcyclopentyl)amino]methyl]prop-2-enoic acid
CID 103254779
2-[(cyclobutylamino)methyl]prop-2-enoic acid
CID 103250129
(3S)-N-(cyclopropylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 28948976
3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,1-dimethylurea
CID 83116933
2-[(cycloheptylamino)methyl]prop-2-enoic acid
CID 103237247
2-[[(2-ethylcyclohexyl)amino]methyl]prop-2-enoic acid
CID 103246772

Frequently Asked Questions

What is the IUPAC name of 2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]prop-2-enoic acid (CID 103235388) is 2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]prop-2-enoic acid is C=C(CNC1CN2CCC1CC2)C(=O)O.
What is the InChIKey of 2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]prop-2-enoic acid?
The InChIKey is LLRFFGFEUVLSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-8(11(14)15)6-12-10-7-13-4-2-9(10)3-5-13/h9-10,12H,1-7H2,(H,14,15).
What are the key properties of 2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]prop-2-enoic acid?
2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]prop-2-enoic acid has a molecular weight of 210.28 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]prop-2-enoic acid is sourced from PubChem (CID 103235388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).