4-(2-azabicyclo[2.2.1]heptan-2-yl)thiane-4-carboxylic acid

C12H19NO2S — CID 114996885

IUPAC4-(2-azabicyclo[2.2.1]heptan-2-yl)thiane-4-carboxylic acid
SMILESO=C(O)C1(N2CC3CCC2C3)CCSCC1
InChIInChI=1S/C12H19NO2S/c14-11(15)12(3-5-16-6-4-12)13-8-9-1-2-10(13)7-9/h9-10H,1-8H2,(H,14,15)
InChIKeyYDXUEGJDWWBWHI-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.82
Rot. Bonds2

About 4-(2-azabicyclo[2.2.1]heptan-2-yl)thiane-4-carboxylic acid

4-(2-azabicyclo[2.2.1]heptan-2-yl)thiane-4-carboxylic acid (PubChem CID 114996885) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 4-(2-azabicyclo[2.2.1]heptan-2-yl)thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-(2-azabicyclo[2.2.1]heptan-2-yl)thiane-4-carboxylic acid
PubChem CID114996885
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name4-(2-azabicyclo[2.2.1]heptan-2-yl)thiane-4-carboxylic acid
SMILESO=C(O)C1(N2CC3CCC2C3)CCSCC1
InChIInChI=1S/C12H19NO2S/c14-11(15)12(3-5-16-6-4-12)13-8-9-1-2-10(13)7-9/h9-10H,1-8H2,(H,14,15)
InChIKeyYDXUEGJDWWBWHI-UHFFFAOYSA-N
XLogP1.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-azabicyclo[2.2.1]heptan-2-yl)cyclopentane-1-carboxylic acid
CID 114996091
1-(2-azabicyclo[2.2.1]heptan-2-yl)-4-methylcyclohexane-1-carboxylic acid
CID 114996562
(1R,4S)-2-cyclopropyl-2-azabicyclo[2.2.1]heptane-1-carbonyl chloride
CID 87078055
[1-(2-azabicyclo[2.2.1]heptan-2-yl)cyclododecyl]methanamine
CID 63471950
1-amino-3-(2-azabicyclo[2.2.1]heptan-2-yl)cyclopentane-1-carboxylic acid
CID 79654790
2-azabicyclo[2.2.1]heptan-2-yl-(1-methylcyclopropyl)methanone
CID 130635119
4-morpholin-4-ylthiane-4-carboxylic acid
CID 61339323
[3-(2-azabicyclo[2.2.1]heptan-2-yl)-5,5-dimethylthian-3-yl]methanamine
CID 79959160
1-(2-azabicyclo[2.2.1]heptan-2-yl)-2,2-difluoroethanone
CID 103515712
[1-(2-azabicyclo[2.2.1]heptan-2-yl)-4,4-dimethylcycloheptyl]methanamine
CID 65088275
3-(4-methoxypiperidin-1-yl)thiolane-3-carboxylic acid
CID 82236433
(4R)-3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 54981229

Frequently Asked Questions

What is the IUPAC name of 4-(2-azabicyclo[2.2.1]heptan-2-yl)thiane-4-carboxylic acid?
The IUPAC name of 4-(2-azabicyclo[2.2.1]heptan-2-yl)thiane-4-carboxylic acid (CID 114996885) is 4-(2-azabicyclo[2.2.1]heptan-2-yl)thiane-4-carboxylic acid.
What is the SMILES notation for 4-(2-azabicyclo[2.2.1]heptan-2-yl)thiane-4-carboxylic acid?
The canonical SMILES for 4-(2-azabicyclo[2.2.1]heptan-2-yl)thiane-4-carboxylic acid is O=C(O)C1(N2CC3CCC2C3)CCSCC1.
What is the InChIKey of 4-(2-azabicyclo[2.2.1]heptan-2-yl)thiane-4-carboxylic acid?
The InChIKey is YDXUEGJDWWBWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c14-11(15)12(3-5-16-6-4-12)13-8-9-1-2-10(13)7-9/h9-10H,1-8H2,(H,14,15).
What are the key properties of 4-(2-azabicyclo[2.2.1]heptan-2-yl)thiane-4-carboxylic acid?
4-(2-azabicyclo[2.2.1]heptan-2-yl)thiane-4-carboxylic acid has a molecular weight of 241.36 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azabicyclo[2.2.1]heptan-2-yl)thiane-4-carboxylic acid is sourced from PubChem (CID 114996885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).