1-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]cyclohexane-1-carboxylic acid

C16H28N2O2 — CID 79170953

IUPAC1-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCN1C2CCC1CN(CC1(C(=O)O)CCCCC1)CC2
InChIInChI=1S/C16H28N2O2/c1-17-13-5-6-14(17)11-18(10-7-13)12-16(15(19)20)8-3-2-4-9-16/h13-14H,2-12H2,1H3,(H,19,20)
InChIKeyGZIHZLOCKNPKAK-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.19
Rot. Bonds3

About 1-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]cyclohexane-1-carboxylic acid

1-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 79170953) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 1-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]cyclohexane-1-carboxylic acid
PubChem CID79170953
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name1-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCN1C2CCC1CN(CC1(C(=O)O)CCCCC1)CC2
InChIInChI=1S/C16H28N2O2/c1-17-13-5-6-14(17)11-18(10-7-13)12-16(15(19)20)8-3-2-4-9-16/h13-14H,2-12H2,1H3,(H,19,20)
InChIKeyGZIHZLOCKNPKAK-UHFFFAOYSA-N
XLogP2.19
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]cyclohexan-1-ol
CID 115277735
[1-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]cyclohexyl]methanamine
CID 79170228
1-[(3-propan-2-ylazetidin-1-yl)methyl]cycloheptane-1-carboxylic acid
CID 113310916
1-(piperidin-1-ylmethyl)cyclobutane-1-carboxylic acid
CID 83831372
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cycloheptane-1-carboxylic acid
CID 115562002
1-[(4-methylazepan-1-yl)methyl]cyclopentane-1-carboxylic acid
CID 63622664
1-[(3-methoxypiperidin-1-yl)methyl]cyclopentane-1-carboxylic acid
CID 102967450
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)cyclopropane-1-carboxylic acid
CID 116999387
1-(5-azaspiro[2.3]hexan-5-ylmethyl)cyclohexane-1-carboxylic acid
CID 115437046
1-[(3-ethylazetidin-1-yl)methyl]cyclobutane-1-carboxylic acid
CID 115447036
1-(2-azaspiro[3.3]heptan-2-ylmethyl)cycloheptane-1-carboxylic acid
CID 113310914
1-(2-azaspiro[3.5]nonan-2-ylmethyl)cyclobutane-1-carboxylic acid
CID 115447033

Frequently Asked Questions

What is the IUPAC name of 1-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]cyclohexane-1-carboxylic acid (CID 79170953) is 1-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]cyclohexane-1-carboxylic acid is CN1C2CCC1CN(CC1(C(=O)O)CCCCC1)CC2.
What is the InChIKey of 1-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is GZIHZLOCKNPKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-17-13-5-6-14(17)11-18(10-7-13)12-16(15(19)20)8-3-2-4-9-16/h13-14H,2-12H2,1H3,(H,19,20).
What are the key properties of 1-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]cyclohexane-1-carboxylic acid?
1-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 280.41 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79170953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).