bicyclo[2.2.1]heptane;methyl 2,2-dimethylbutanoate;methyl N,N-dimethylsulfamate

C17H35NO5S — CID 90930205

IUPACbicyclo[2.2.1]heptane;methyl 2,2-dimethylbutanoate;methyl N,N-dimethylsulfamate
SMILESC1CC2CCC1C2.CCC(C)(C)C(=O)OC.COS(=O)(=O)N(C)C
InChIInChI=1S/C7H14O2.C7H12.C3H9NO3S/c1-5-7(2,3)6(8)9-4;1-2-7-4-3-6(1)5-7;1-4(2)8(5,6)7-3/h5H2,1-4H3;6-7H,1-5H2;1-3H3
InChIKeyGZASKXAYZUBWGI-UHFFFAOYSA-N
MW365.54 g/mol
LogP3.23
Rot. Bonds4

About bicyclo[2.2.1]heptane;methyl 2,2-dimethylbutanoate;methyl N,N-dimethylsulfamate

bicyclo[2.2.1]heptane;methyl 2,2-dimethylbutanoate;methyl N,N-dimethylsulfamate (PubChem CID 90930205) has the molecular formula C17H35NO5S and a molecular weight of 365.54 g/mol. Its IUPAC name is bicyclo[2.2.1]heptane;methyl 2,2-dimethylbutanoate;methyl N,N-dimethylsulfamate.

Molecular Properties

Compound Namebicyclo[2.2.1]heptane;methyl 2,2-dimethylbutanoate;methyl N,N-dimethylsulfamate
PubChem CID90930205
Molecular FormulaC17H35NO5S
Molecular Weight365.54 g/mol
Exact Mass365.22
IUPAC Namebicyclo[2.2.1]heptane;methyl 2,2-dimethylbutanoate;methyl N,N-dimethylsulfamate
SMILESC1CC2CCC1C2.CCC(C)(C)C(=O)OC.COS(=O)(=O)N(C)C
InChIInChI=1S/C7H14O2.C7H12.C3H9NO3S/c1-5-7(2,3)6(8)9-4;1-2-7-4-3-6(1)5-7;1-4(2)8(5,6)7-3/h5H2,1-4H3;6-7H,1-5H2;1-3H3
InChIKeyGZASKXAYZUBWGI-UHFFFAOYSA-N
XLogP3.23
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.54
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methane;methyl 2,2-dimethylbutanoate
CID 161256043
methane;methyl 2,2-dimethylbutanoate;molecular iodine
CID 158792911
cyclohexanecarboxylic acid;methyl 2,2-dimethylbutanoate
CID 91357031
methyl 3-[(4-ethylcyclohexyl)-methylamino]-2,2-dimethylpropanoate
CID 79621216
methyl 3-cyclohexylsulfonyl-2,2-dimethylpropanoate
CID 79629680
3-methoxy-2,2-dimethyl-3-oxopropane-1-sulfonic acid
CID 117059672
methyl 2,2-dimethylbutanoate;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one
CID 91418820
methyl 2,2-dimethylbutanoate;2,3,3-trimethyl-2-methylpentane
CID 91036824
2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3-pentafluoropropan-2-ol;methyl 2,2-dimethylbutanoate
CID 91160976
methyl 2,2-dimethyl-4-[methyl(piperidin-4-yl)amino]butanoate;hydrochloride
CID 120835310
methyl 2,2-dimethyl-3-propylsulfonylpropanoate
CID 79629974
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]heptane;methyl 2,2-dimethylbutanoate;methyl N,N-dimethylsulfamate?
The IUPAC name of bicyclo[2.2.1]heptane;methyl 2,2-dimethylbutanoate;methyl N,N-dimethylsulfamate (CID 90930205) is bicyclo[2.2.1]heptane;methyl 2,2-dimethylbutanoate;methyl N,N-dimethylsulfamate.
What is the SMILES notation for bicyclo[2.2.1]heptane;methyl 2,2-dimethylbutanoate;methyl N,N-dimethylsulfamate?
The canonical SMILES for bicyclo[2.2.1]heptane;methyl 2,2-dimethylbutanoate;methyl N,N-dimethylsulfamate is C1CC2CCC1C2.CCC(C)(C)C(=O)OC.COS(=O)(=O)N(C)C.
What is the InChIKey of bicyclo[2.2.1]heptane;methyl 2,2-dimethylbutanoate;methyl N,N-dimethylsulfamate?
The InChIKey is GZASKXAYZUBWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.C7H12.C3H9NO3S/c1-5-7(2,3)6(8)9-4;1-2-7-4-3-6(1)5-7;1-4(2)8(5,6)7-3/h5H2,1-4H3;6-7H,1-5H2;1-3H3.
What are the key properties of bicyclo[2.2.1]heptane;methyl 2,2-dimethylbutanoate;methyl N,N-dimethylsulfamate?
bicyclo[2.2.1]heptane;methyl 2,2-dimethylbutanoate;methyl N,N-dimethylsulfamate has a molecular weight of 365.54 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]heptane;methyl 2,2-dimethylbutanoate;methyl N,N-dimethylsulfamate is sourced from PubChem (CID 90930205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).