(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfamate

C10H17NO4S — CID 174754651

IUPAC(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfamate
SMILESCC1(C)C2CCC1(COS(N)(=O)=O)C(=O)C2
InChIInChI=1S/C10H17NO4S/c1-9(2)7-3-4-10(9,8(12)5-7)6-15-16(11,13)14/h7H,3-6H2,1-2H3,(H2,11,13,14)
InChIKeyWMKQAYNNGUDOOC-UHFFFAOYSA-N
MW247.32 g/mol
LogP0.60
Rot. Bonds3

About (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfamate

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfamate (PubChem CID 174754651) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfamate.

Molecular Properties

Compound Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfamate
PubChem CID174754651
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfamate
SMILESCC1(C)C2CCC1(COS(N)(=O)=O)C(=O)C2
InChIInChI=1S/C10H17NO4S/c1-9(2)7-3-4-10(9,8(12)5-7)6-15-16(11,13)14/h7H,3-6H2,1-2H3,(H2,11,13,14)
InChIKeyWMKQAYNNGUDOOC-UHFFFAOYSA-N
XLogP0.60
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7,7-dimethyl-1-(propoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 174396903
7,7-dimethyl-1-(2-methylpropoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 174300096
CID 90772571
CID 90772571
CID 53427530
CID 53427530
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl dihydrogen phosphate
CID 174251091
[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methyl sulfite
CID 59434273
1-[3-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)propyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 122603320
[methoxy(dimethyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139975023
7,7-dimethyl-1-(phenoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 174371835
7,7-dimethyl-1-(sulfenatooxyperoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 140699391
1-(hydroxysulfanyloxyperoxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 90295272
2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)acetamide
CID 174448310

Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfamate?
The IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfamate (CID 174754651) is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfamate.
What is the SMILES notation for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfamate?
The canonical SMILES for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfamate is CC1(C)C2CCC1(COS(N)(=O)=O)C(=O)C2.
What is the InChIKey of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfamate?
The InChIKey is WMKQAYNNGUDOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-9(2)7-3-4-10(9,8(12)5-7)6-15-16(11,13)14/h7H,3-6H2,1-2H3,(H2,11,13,14).
What are the key properties of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfamate?
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfamate has a molecular weight of 247.32 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfamate is sourced from PubChem (CID 174754651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).