3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl-methylamino]-2-methylpropanoic acid

C15H26N2O4 — CID 122003730

IUPAC3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NC1C2CCCOC2C1(C)C)C(=O)O
InChIInChI=1S/C15H26N2O4/c1-9(13(18)19)8-17(4)14(20)16-11-10-6-5-7-21-12(10)15(11,2)3/h9-12H,5-8H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyXNCZXNYCVGIVIH-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.55
Rot. Bonds4

About 3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl-methylamino]-2-methylpropanoic acid

3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122003730) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122003730
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NC1C2CCCOC2C1(C)C)C(=O)O
InChIInChI=1S/C15H26N2O4/c1-9(13(18)19)8-17(4)14(20)16-11-10-6-5-7-21-12(10)15(11,2)3/h9-12H,5-8H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyXNCZXNYCVGIVIH-UHFFFAOYSA-N
XLogP1.55
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl-methylamino]-2-methylpropanoic acid with MolForge

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Related Compounds

3-[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-1-[(1R)-1-(furan-2-yl)ethyl]-1-methylurea
CID 124865919
3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-N,N-dimethylpropanamide
CID 64864982
2-methyl-3-[methyl-[(2-methyloxan-4-yl)carbamoyl]amino]propanoic acid
CID 114108655
4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl]benzoic acid
CID 119186592
2-amino-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-methoxypropanamide;hydrochloride
CID 120990883
(2R)-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]propan-1-ol
CID 114987247
2-methyl-3-[methyl-[2-(oxolan-2-yl)acetyl]amino]propanoic acid
CID 62032283
N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide
CID 119161440
2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-N-(2-methylpropyl)acetamide
CID 112568428
2-methyl-3-[methyl-[(3,3,5,5-tetramethylcyclohexyl)carbamoyl]amino]propanoic acid
CID 103968098
3-[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]-2-methylpropanoic acid
CID 81362050
2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-methylpentanoic acid
CID 64864300

Frequently Asked Questions

What is the IUPAC name of 3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl-methylamino]-2-methylpropanoic acid (CID 122003730) is 3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)NC1C2CCCOC2C1(C)C)C(=O)O.
What is the InChIKey of 3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is XNCZXNYCVGIVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-9(13(18)19)8-17(4)14(20)16-11-10-6-5-7-21-12(10)15(11,2)3/h9-12H,5-8H2,1-4H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 298.38 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122003730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).