1-amino-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)cyclohexane-1-carboxylic acid

C13H22N2O3 — CID 79641590

IUPAC1-amino-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)cyclohexane-1-carboxylic acid
SMILESNC1(C(=O)O)CCCC(N2CC3CCC(C2)O3)C1
InChIInChI=1S/C13H22N2O3/c14-13(12(16)17)5-1-2-9(6-13)15-7-10-3-4-11(8-15)18-10/h9-11H,1-8,14H2,(H,16,17)
InChIKeyVVGKSUSOGVHJKA-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.57
Rot. Bonds2

About 1-amino-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)cyclohexane-1-carboxylic acid

1-amino-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)cyclohexane-1-carboxylic acid (PubChem CID 79641590) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-amino-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)cyclohexane-1-carboxylic acid
PubChem CID79641590
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name1-amino-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)cyclohexane-1-carboxylic acid
SMILESNC1(C(=O)O)CCCC(N2CC3CCC(C2)O3)C1
InChIInChI=1S/C13H22N2O3/c14-13(12(16)17)5-1-2-9(6-13)15-7-10-3-4-11(8-15)18-10/h9-11H,1-8,14H2,(H,16,17)
InChIKeyVVGKSUSOGVHJKA-UHFFFAOYSA-N
XLogP0.57
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-3-(4-cyclopropylpiperazin-1-yl)cyclohexane-1-carboxylic acid
CID 79641627
1-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)cyclohexane-1-carboxylic acid
CID 79642318
1-amino-3-(4,4-dimethylpiperidin-1-yl)cyclohexane-1-carboxylic acid
CID 79642103
1-amino-3-(4-cyclopentylpiperazin-1-yl)cyclopentane-1-carboxylic acid
CID 79650906
1-amino-3-(1,3-dihydroisoindol-2-yl)cyclohexane-1-carboxylic acid
CID 79642312
1-amino-3-(4-methylazepan-1-yl)cyclohexane-1-carboxylic acid
CID 79642184
1-amino-3-(4-ethylpiperidin-1-yl)cyclohexane-1-carboxylic acid
CID 79641894
1-amino-3-(4-methoxypiperidin-1-yl)cyclohexane-1-carboxylic acid
CID 79637066
1-amino-3-(4-propan-2-ylazepan-1-yl)cyclohexane-1-carboxylic acid
CID 79642332
1-amino-3-(3,4,5-trimethylpiperazin-1-yl)cyclopentane-1-carboxylic acid
CID 114539250
1-amino-3-(4-butan-2-ylpiperazin-1-yl)cyclohexane-1-carboxylic acid
CID 79642243
1-amino-3-(2,3,5-trimethylpiperidin-1-yl)cyclohexane-1-carboxylic acid
CID 114596385

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-amino-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)cyclohexane-1-carboxylic acid (CID 79641590) is 1-amino-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-amino-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-amino-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)cyclohexane-1-carboxylic acid is NC1(C(=O)O)CCCC(N2CC3CCC(C2)O3)C1.
What is the InChIKey of 1-amino-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)cyclohexane-1-carboxylic acid?
The InChIKey is VVGKSUSOGVHJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c14-13(12(16)17)5-1-2-9(6-13)15-7-10-3-4-11(8-15)18-10/h9-11H,1-8,14H2,(H,16,17).
What are the key properties of 1-amino-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)cyclohexane-1-carboxylic acid?
1-amino-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)cyclohexane-1-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79641590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).