6-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)hexanoic acid

C13H22N2O4 — CID 66372266

IUPAC6-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)hexanoic acid
SMILESO=C(O)CCCCCNC(=O)N1CC2CCC(C1)O2
InChIInChI=1S/C13H22N2O4/c16-12(17)4-2-1-3-7-14-13(18)15-8-10-5-6-11(9-15)19-10/h10-11H,1-9H2,(H,14,18)(H,16,17)
InChIKeyBGOANWIIEDRLFS-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.20
Rot. Bonds6

About 6-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)hexanoic acid

6-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)hexanoic acid (PubChem CID 66372266) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 6-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)hexanoic acid.

Molecular Properties

Compound Name6-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)hexanoic acid
PubChem CID66372266
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name6-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)hexanoic acid
SMILESO=C(O)CCCCCNC(=O)N1CC2CCC(C1)O2
InChIInChI=1S/C13H22N2O4/c16-12(17)4-2-1-3-7-14-13(18)15-8-10-5-6-11(9-15)19-10/h10-11H,1-9H2,(H,14,18)(H,16,17)
InChIKeyBGOANWIIEDRLFS-UHFFFAOYSA-N
XLogP1.20
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]hexanoic acid
CID 114679485
4-[(2,6-dimethylmorpholine-4-carbonyl)amino]butanoic acid
CID 61187052
2-[2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)ethoxy]acetic acid
CID 79463861
7-(thiomorpholine-4-carbonylamino)heptanoic acid
CID 61200253
2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)butanoic acid
CID 80541178
5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pentanoic acid
CID 66391546
6-[(4-ethylpiperidine-1-carbonyl)amino]hexanoic acid
CID 61421416
7-[(4-ethylpiperidine-1-carbonyl)amino]heptanoic acid
CID 61421852
7-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]heptanoic acid
CID 114799037
4-(3-azabicyclo[3.3.1]nonane-3-carbonylamino)butanoic acid
CID 114196661
7-[(4,4-dimethylpiperidine-1-carbonyl)amino]heptanoic acid
CID 62931364
7-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]amino]heptanoic acid
CID 106836825

Frequently Asked Questions

What is the IUPAC name of 6-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)hexanoic acid?
The IUPAC name of 6-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)hexanoic acid (CID 66372266) is 6-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)hexanoic acid.
What is the SMILES notation for 6-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)hexanoic acid?
The canonical SMILES for 6-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)hexanoic acid is O=C(O)CCCCCNC(=O)N1CC2CCC(C1)O2.
What is the InChIKey of 6-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)hexanoic acid?
The InChIKey is BGOANWIIEDRLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c16-12(17)4-2-1-3-7-14-13(18)15-8-10-5-6-11(9-15)19-10/h10-11H,1-9H2,(H,14,18)(H,16,17).
What are the key properties of 6-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)hexanoic acid?
6-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)hexanoic acid has a molecular weight of 270.33 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)hexanoic acid is sourced from PubChem (CID 66372266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).