2-[5-(3-methylhexan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid

C14H26N2O2 — CID 166650419

IUPAC2-[5-(3-methylhexan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid
SMILESCCCC(C)(CC)N1CC2CC1CN2CC(=O)O
InChIInChI=1S/C14H26N2O2/c1-4-6-14(3,5-2)16-9-11-7-12(16)8-15(11)10-13(17)18/h11-12H,4-10H2,1-3H3,(H,17,18)
InChIKeySTARMQVMQQIDFN-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.80
Rot. Bonds6

About 2-[5-(3-methylhexan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid

2-[5-(3-methylhexan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid (PubChem CID 166650419) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is 2-[5-(3-methylhexan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(3-methylhexan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid
PubChem CID166650419
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Name2-[5-(3-methylhexan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid
SMILESCCCC(C)(CC)N1CC2CC1CN2CC(=O)O
InChIInChI=1S/C14H26N2O2/c1-4-6-14(3,5-2)16-9-11-7-12(16)8-15(11)10-13(17)18/h11-12H,4-10H2,1-3H3,(H,17,18)
InChIKeySTARMQVMQQIDFN-UHFFFAOYSA-N
XLogP1.80
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-methylhexan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid?
The IUPAC name of 2-[5-(3-methylhexan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid (CID 166650419) is 2-[5-(3-methylhexan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid.
What is the SMILES notation for 2-[5-(3-methylhexan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid?
The canonical SMILES for 2-[5-(3-methylhexan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid is CCCC(C)(CC)N1CC2CC1CN2CC(=O)O.
What is the InChIKey of 2-[5-(3-methylhexan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid?
The InChIKey is STARMQVMQQIDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-4-6-14(3,5-2)16-9-11-7-12(16)8-15(11)10-13(17)18/h11-12H,4-10H2,1-3H3,(H,17,18).
What are the key properties of 2-[5-(3-methylhexan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid?
2-[5-(3-methylhexan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid has a molecular weight of 254.37 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-methylhexan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid is sourced from PubChem (CID 166650419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).