methyl 3-(oxan-2-ylmethylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylate

C15H25NO5S — CID 56806260

IUPACmethyl 3-(oxan-2-ylmethylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1C2CCC(C2)C1NS(=O)(=O)CC1CCCCO1
InChIInChI=1S/C15H25NO5S/c1-20-15(17)13-10-5-6-11(8-10)14(13)16-22(18,19)9-12-4-2-3-7-21-12/h10-14,16H,2-9H2,1H3
InChIKeyQNGBMNQIEICYJR-UHFFFAOYSA-N
MW331.43 g/mol
LogP1.06
Rot. Bonds5

About methyl 3-(oxan-2-ylmethylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylate

methyl 3-(oxan-2-ylmethylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 56806260) has the molecular formula C15H25NO5S and a molecular weight of 331.43 g/mol. Its IUPAC name is methyl 3-(oxan-2-ylmethylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(oxan-2-ylmethylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID56806260
Molecular FormulaC15H25NO5S
Molecular Weight331.43 g/mol
Exact Mass331.15
IUPAC Namemethyl 3-(oxan-2-ylmethylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1C2CCC(C2)C1NS(=O)(=O)CC1CCCCO1
InChIInChI=1S/C15H25NO5S/c1-20-15(17)13-10-5-6-11(8-10)14(13)16-22(18,19)9-12-4-2-3-7-21-12/h10-14,16H,2-9H2,1H3
InChIKeyQNGBMNQIEICYJR-UHFFFAOYSA-N
XLogP1.06
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(oxan-2-ylmethylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl 3-(oxan-2-ylmethylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylate (CID 56806260) is methyl 3-(oxan-2-ylmethylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl 3-(oxan-2-ylmethylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl 3-(oxan-2-ylmethylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylate is COC(=O)C1C2CCC(C2)C1NS(=O)(=O)CC1CCCCO1.
What is the InChIKey of methyl 3-(oxan-2-ylmethylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is QNGBMNQIEICYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5S/c1-20-15(17)13-10-5-6-11(8-10)14(13)16-22(18,19)9-12-4-2-3-7-21-12/h10-14,16H,2-9H2,1H3.
What are the key properties of methyl 3-(oxan-2-ylmethylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylate?
methyl 3-(oxan-2-ylmethylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 331.43 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(oxan-2-ylmethylsulfonylamino)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 56806260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).