3-(thiolan-3-ylmethylamino)bicyclo[2.2.1]heptane-2-carboxylic acid

C13H21NO2S — CID 107133711

IUPAC3-(thiolan-3-ylmethylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)C1NCC1CCSC1
InChIInChI=1S/C13H21NO2S/c15-13(16)11-9-1-2-10(5-9)12(11)14-6-8-3-4-17-7-8/h8-12,14H,1-7H2,(H,15,16)
InChIKeyVULAQRWFHGIUCX-UHFFFAOYSA-N
MW255.38 g/mol
LogP1.83
Rot. Bonds4

About 3-(thiolan-3-ylmethylamino)bicyclo[2.2.1]heptane-2-carboxylic acid

3-(thiolan-3-ylmethylamino)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 107133711) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 3-(thiolan-3-ylmethylamino)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(thiolan-3-ylmethylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID107133711
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name3-(thiolan-3-ylmethylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)C1NCC1CCSC1
InChIInChI=1S/C13H21NO2S/c15-13(16)11-9-1-2-10(5-9)12(11)14-6-8-3-4-17-7-8/h8-12,14H,1-7H2,(H,15,16)
InChIKeyVULAQRWFHGIUCX-UHFFFAOYSA-N
XLogP1.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(thiolan-3-ylmethylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(thiolan-3-ylmethylamino)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 107133711) is 3-(thiolan-3-ylmethylamino)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(thiolan-3-ylmethylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(thiolan-3-ylmethylamino)bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1C2CCC(C2)C1NCC1CCSC1.
What is the InChIKey of 3-(thiolan-3-ylmethylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is VULAQRWFHGIUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c15-13(16)11-9-1-2-10(5-9)12(11)14-6-8-3-4-17-7-8/h8-12,14H,1-7H2,(H,15,16).
What are the key properties of 3-(thiolan-3-ylmethylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
3-(thiolan-3-ylmethylamino)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 255.38 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiolan-3-ylmethylamino)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 107133711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).