2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-methylpentanoic acid

C14H25NO3 — CID 64864300

IUPAC2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC1C2CCOC2C1(C)C)C(=O)O
InChIInChI=1S/C14H25NO3/c1-8(2)7-10(13(16)17)15-11-9-5-6-18-12(9)14(11,3)4/h8-12,15H,5-7H2,1-4H3,(H,16,17)
InChIKeyJXKOXENWRSHEIX-UHFFFAOYSA-N
MW255.36 g/mol
LogP1.89
Rot. Bonds5

About 2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-methylpentanoic acid

2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-methylpentanoic acid (PubChem CID 64864300) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-methylpentanoic acid
PubChem CID64864300
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC1C2CCOC2C1(C)C)C(=O)O
InChIInChI=1S/C14H25NO3/c1-8(2)7-10(13(16)17)15-11-9-5-6-18-12(9)14(11,3)4/h8-12,15H,5-7H2,1-4H3,(H,16,17)
InChIKeyJXKOXENWRSHEIX-UHFFFAOYSA-N
XLogP1.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-methylpentanoic acid (CID 64864300) is 2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-methylpentanoic acid is CC(C)CC(NC1C2CCOC2C1(C)C)C(=O)O.
What is the InChIKey of 2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-methylpentanoic acid?
The InChIKey is JXKOXENWRSHEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-8(2)7-10(13(16)17)15-11-9-5-6-18-12(9)14(11,3)4/h8-12,15H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-methylpentanoic acid?
2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-methylpentanoic acid has a molecular weight of 255.36 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 64864300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).