4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbut-2-enoic acid

C12H20N2O2 — CID 103235366

IUPAC4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbut-2-enoic acid
SMILESCC(=CCNC1CN2CCC1CC2)C(=O)O
InChIInChI=1S/C12H20N2O2/c1-9(12(15)16)2-5-13-11-8-14-6-3-10(11)4-7-14/h2,10-11,13H,3-8H2,1H3,(H,15,16)
InChIKeyVVAHRTAFYVSIIG-UHFFFAOYSA-N
MW224.30 g/mol
LogP0.70
Rot. Bonds4

About 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbut-2-enoic acid

4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbut-2-enoic acid (PubChem CID 103235366) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbut-2-enoic acid
PubChem CID103235366
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbut-2-enoic acid
SMILESCC(=CCNC1CN2CCC1CC2)C(=O)O
InChIInChI=1S/C12H20N2O2/c1-9(12(15)16)2-5-13-11-8-14-6-3-10(11)4-7-14/h2,10-11,13H,3-8H2,1H3,(H,15,16)
InChIKeyVVAHRTAFYVSIIG-UHFFFAOYSA-N
XLogP0.70
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.70
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

2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]prop-2-enoic acid
CID 103235388
(Z)-2-methyl-4-[(1-methylpiperidin-4-yl)amino]but-2-enoic acid
CID 103237778
4-[(2-hydroxycycloheptyl)amino]-2-methylbut-2-enoic acid
CID 103262912
4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-methylbut-2-enoic acid
CID 106362516
2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-pentan-2-ylacetamide
CID 60690885
3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,1-dimethylurea
CID 83116933
N-[(4-ethylcyclohexyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 60971601
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-3-phenylprop-2-enamide
CID 67845595
(3S)-N-(cyclopropylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 28948976
4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499037
(Z)-4-[(1-benzylpiperidin-3-yl)amino]-2-methylbut-2-enoic acid
CID 103254736
2-(1-azabicyclo[2.2.2]octan-3-ylamino)pentanoic acid
CID 65055562

Frequently Asked Questions

What is the IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbut-2-enoic acid?
The IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbut-2-enoic acid (CID 103235366) is 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbut-2-enoic acid is CC(=CCNC1CN2CCC1CC2)C(=O)O.
What is the InChIKey of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbut-2-enoic acid?
The InChIKey is VVAHRTAFYVSIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-9(12(15)16)2-5-13-11-8-14-6-3-10(11)4-7-14/h2,10-11,13H,3-8H2,1H3,(H,15,16).
What are the key properties of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbut-2-enoic acid?
4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbut-2-enoic acid has a molecular weight of 224.30 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-2-methylbut-2-enoic acid is sourced from PubChem (CID 103235366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).