2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-prop-2-enylamino]acetic acid

C13H20N2O4 — CID 79285230

IUPAC2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)N1C2CCC1CC(O)C2
InChIInChI=1S/C13H20N2O4/c1-2-5-14(8-12(17)18)13(19)15-9-3-4-10(15)7-11(16)6-9/h2,9-11,16H,1,3-8H2,(H,17,18)
InChIKeyKXBFDAMGBJUSAL-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.67
Rot. Bonds4

About 2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-prop-2-enylamino]acetic acid

2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-prop-2-enylamino]acetic acid (PubChem CID 79285230) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-prop-2-enylamino]acetic acid
PubChem CID79285230
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)N1C2CCC1CC(O)C2
InChIInChI=1S/C13H20N2O4/c1-2-5-14(8-12(17)18)13(19)15-9-3-4-10(15)7-11(16)6-9/h2,9-11,16H,1,3-8H2,(H,17,18)
InChIKeyKXBFDAMGBJUSAL-UHFFFAOYSA-N
XLogP0.67
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(dimethylamino)piperidine-1-carbonyl]-prop-2-enylamino]acetic acid
CID 79275611
2-[butan-2-yl-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]acetic acid
CID 63769474
2-[prop-2-enyl-(3-pyrrolidin-1-ylpyrrolidine-1-carbonyl)amino]acetic acid
CID 79284954
N-ethyl-3-hydroxy-N-methyl-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 79160645
2-[(4-hydroxycyclohexyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79276890
2-[[2-[carboxymethyl-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]cyclohexyl]-[2-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]acetic acid
CID 145143463
2-[morpholine-4-carbonyl(prop-2-enyl)amino]acetic acid
CID 79262594
2-[(2,6-dimethylmorpholine-4-carbonyl)-prop-2-enylamino]acetic acid
CID 79275838
2-[prop-2-enoyl(prop-2-enyl)amino]acetic acid
CID 79256407
2-[[4-(acetamidomethyl)piperidine-1-carbonyl]-prop-2-enylamino]acetic acid
CID 102736756
2-[[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]-prop-2-enylamino]acetic acid
CID 79285121
2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)-prop-2-enylamino]acetic acid
CID 79277475

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-prop-2-enylamino]acetic acid (CID 79285230) is 2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)N1C2CCC1CC(O)C2.
What is the InChIKey of 2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-prop-2-enylamino]acetic acid?
The InChIKey is KXBFDAMGBJUSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-2-5-14(8-12(17)18)13(19)15-9-3-4-10(15)7-11(16)6-9/h2,9-11,16H,1,3-8H2,(H,17,18).
What are the key properties of 2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-prop-2-enylamino]acetic acid?
2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-prop-2-enylamino]acetic acid has a molecular weight of 268.31 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79285230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).