3-(methanesulfonamido)bicyclo[2.2.1]heptane-2-carboxylate

C9H14NO4S- — CID 171730365

IUPAC3-(methanesulfonamido)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCS(=O)(=O)NC1C2CCC(C2)C1C(=O)[O-]
InChIInChI=1S/C9H15NO4S/c1-15(13,14)10-8-6-3-2-5(4-6)7(8)9(11)12/h5-8,10H,2-4H2,1H3,(H,11,12)/p-1
InChIKeyQZRDTJPCVPQQJI-UHFFFAOYSA-M
MW232.28 g/mol
LogP-1.30
Rot. Bonds3

About 3-(methanesulfonamido)bicyclo[2.2.1]heptane-2-carboxylate

3-(methanesulfonamido)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 171730365) has the molecular formula C9H14NO4S- and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-(methanesulfonamido)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name3-(methanesulfonamido)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID171730365
Molecular FormulaC9H14NO4S-
Molecular Weight232.28 g/mol
Exact Mass232.06
IUPAC Name3-(methanesulfonamido)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCS(=O)(=O)NC1C2CCC(C2)C1C(=O)[O-]
InChIInChI=1S/C9H15NO4S/c1-15(13,14)10-8-6-3-2-5(4-6)7(8)9(11)12/h5-8,10H,2-4H2,1H3,(H,11,12)/p-1
InChIKeyQZRDTJPCVPQQJI-UHFFFAOYSA-M
XLogP-1.30
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-1.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(methanesulfonamido)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 3-(methanesulfonamido)bicyclo[2.2.1]heptane-2-carboxylate (CID 171730365) is 3-(methanesulfonamido)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 3-(methanesulfonamido)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 3-(methanesulfonamido)bicyclo[2.2.1]heptane-2-carboxylate is CS(=O)(=O)NC1C2CCC(C2)C1C(=O)[O-].
What is the InChIKey of 3-(methanesulfonamido)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is QZRDTJPCVPQQJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H15NO4S/c1-15(13,14)10-8-6-3-2-5(4-6)7(8)9(11)12/h5-8,10H,2-4H2,1H3,(H,11,12)/p-1.
What are the key properties of 3-(methanesulfonamido)bicyclo[2.2.1]heptane-2-carboxylate?
3-(methanesulfonamido)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 232.28 g/mol, XLogP of -1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methanesulfonamido)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 171730365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).