2-[(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carbonyl)-prop-2-enylamino]acetic acid

C15H24N2O4 — CID 114946331

IUPAC2-[(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carbonyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)C1(N)C2CCCOC2C1(C)C
InChIInChI=1S/C15H24N2O4/c1-4-7-17(9-11(18)19)13(20)15(16)10-6-5-8-21-12(10)14(15,2)3/h4,10,12H,1,5-9,16H2,2-3H3,(H,18,19)
InChIKeyZLGFYVWHNROAEL-UHFFFAOYSA-N
MW296.37 g/mol
LogP0.62
Rot. Bonds5

About 2-[(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carbonyl)-prop-2-enylamino]acetic acid

2-[(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carbonyl)-prop-2-enylamino]acetic acid (PubChem CID 114946331) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carbonyl)-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carbonyl)-prop-2-enylamino]acetic acid
PubChem CID114946331
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name2-[(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carbonyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)C1(N)C2CCCOC2C1(C)C
InChIInChI=1S/C15H24N2O4/c1-4-7-17(9-11(18)19)13(20)15(16)10-6-5-8-21-12(10)14(15,2)3/h4,10,12H,1,5-9,16H2,2-3H3,(H,18,19)
InChIKeyZLGFYVWHNROAEL-UHFFFAOYSA-N
XLogP0.62
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carbonyl)-prop-2-enylamino]acetic acid with MolForge

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Related Compounds

2-[(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carbonyl)-cyclopropylamino]acetic acid
CID 114945707
6-amino-7,7-dimethyl-N-prop-2-enyl-N-propyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 114946484
7-amino-N-(2-amino-2-oxoethyl)-N-ethyl-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 103101969
2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)-cyclopropylamino]acetic acid
CID 114945708
methyl 2-[(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carbonyl)-methylamino]acetate
CID 114945591
7-amino-N-cyclohexyl-N,8,8-trimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114945102
7-amino-N,8,8-trimethyl-N-(oxan-4-yl)-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114945462
(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-pyrrolidin-1-ylmethanone
CID 114945001
2-[(3-aminooxolane-3-carbonyl)-prop-2-enylamino]acetic acid
CID 79262373
6-amino-N-(cyclopropylmethyl)-N-ethyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 114946101
7-amino-N,8,8-trimethyl-N-(thiophen-3-ylmethyl)-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114945364
3-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)-ethylamino]-2-methylpropanoic acid
CID 114945979

Frequently Asked Questions

What is the IUPAC name of 2-[(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carbonyl)-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carbonyl)-prop-2-enylamino]acetic acid (CID 114946331) is 2-[(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carbonyl)-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carbonyl)-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carbonyl)-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)C1(N)C2CCCOC2C1(C)C.
What is the InChIKey of 2-[(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carbonyl)-prop-2-enylamino]acetic acid?
The InChIKey is ZLGFYVWHNROAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-4-7-17(9-11(18)19)13(20)15(16)10-6-5-8-21-12(10)14(15,2)3/h4,10,12H,1,5-9,16H2,2-3H3,(H,18,19).
What are the key properties of 2-[(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carbonyl)-prop-2-enylamino]acetic acid?
2-[(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carbonyl)-prop-2-enylamino]acetic acid has a molecular weight of 296.37 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carbonyl)-prop-2-enylamino]acetic acid is sourced from PubChem (CID 114946331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).