2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3-methoxypropanoic acid

C12H21N3O4 — CID 81084927

IUPAC2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3-methoxypropanoic acid
SMILESCOCC(NC(=O)NC1CN2CCC1CC2)C(=O)O
InChIInChI=1S/C12H21N3O4/c1-19-7-10(11(16)17)14-12(18)13-9-6-15-4-2-8(9)3-5-15/h8-10H,2-7H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyUQWWROHPGTYHAP-UHFFFAOYSA-N
MW271.32 g/mol
LogP-0.52
Rot. Bonds5

About 2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3-methoxypropanoic acid

2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3-methoxypropanoic acid (PubChem CID 81084927) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3-methoxypropanoic acid
PubChem CID81084927
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3-methoxypropanoic acid
SMILESCOCC(NC(=O)NC1CN2CCC1CC2)C(=O)O
InChIInChI=1S/C12H21N3O4/c1-19-7-10(11(16)17)14-12(18)13-9-6-15-4-2-8(9)3-5-15/h8-10H,2-7H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyUQWWROHPGTYHAP-UHFFFAOYSA-N
XLogP-0.52
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)pentanedioic acid
CID 61189674
(2R)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927540
2-[(3-ethyl-2-methylcyclopentyl)carbamoylamino]-3-methoxypropanoic acid
CID 81081091
3-methoxy-2-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid
CID 81084966
2-(1-azabicyclo[2.2.2]octan-3-ylamino)pentanoic acid
CID 65055562
4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2-hydroxybutanoic acid
CID 114007130
3-methoxy-2-[(2-phenylcyclopropyl)carbamoylamino]propanoic acid
CID 81085981
(2S)-2-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylpentanamide
CID 61173160
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(methylamino)propanamide
CID 62637094
3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2,2,3-trimethylbutanoic acid
CID 65266274
2-[(2-ethylcyclohexyl)carbamoylamino]-4-methoxybutanoic acid
CID 62478843
3-methoxy-2-[(3-methoxypyrrolidine-1-carbonyl)amino]propanoic acid
CID 103536327

Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3-methoxypropanoic acid?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3-methoxypropanoic acid (CID 81084927) is 2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3-methoxypropanoic acid.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3-methoxypropanoic acid?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3-methoxypropanoic acid is COCC(NC(=O)NC1CN2CCC1CC2)C(=O)O.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3-methoxypropanoic acid?
The InChIKey is UQWWROHPGTYHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-19-7-10(11(16)17)14-12(18)13-9-6-15-4-2-8(9)3-5-15/h8-10H,2-7H2,1H3,(H,16,17)(H2,13,14,18).
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3-methoxypropanoic acid?
2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3-methoxypropanoic acid has a molecular weight of 271.32 g/mol, XLogP of -0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3-methoxypropanoic acid is sourced from PubChem (CID 81084927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).