2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl sulfamate

C11H21NO3S — CID 25265579

IUPAC2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl sulfamate
SMILESCC1(C)[C@H]2CC[C@@H](CCOS(N)(=O)=O)[C@@H]1C2
InChIInChI=1S/C11H21NO3S/c1-11(2)9-4-3-8(10(11)7-9)5-6-15-16(12,13)14/h8-10H,3-7H2,1-2H3,(H2,12,13,14)/t8-,9-,10-/m0/s1
InChIKeyXOJURIITSQLXFG-GUBZILKMSA-N
MW247.36 g/mol
LogP1.67
Rot. Bonds4

About 2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl sulfamate

2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl sulfamate (PubChem CID 25265579) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl sulfamate.

Molecular Properties

Compound Name2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl sulfamate
PubChem CID25265579
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl sulfamate
SMILESCC1(C)[C@H]2CC[C@@H](CCOS(N)(=O)=O)[C@@H]1C2
InChIInChI=1S/C11H21NO3S/c1-11(2)9-4-3-8(10(11)7-9)5-6-15-16(12,13)14/h8-10H,3-7H2,1-2H3,(H2,12,13,14)/t8-,9-,10-/m0/s1
InChIKeyXOJURIITSQLXFG-GUBZILKMSA-N
XLogP1.67
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl sulfamate?
The IUPAC name of 2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl sulfamate (CID 25265579) is 2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl sulfamate.
What is the SMILES notation for 2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl sulfamate?
The canonical SMILES for 2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl sulfamate is CC1(C)[C@H]2CC[C@@H](CCOS(N)(=O)=O)[C@@H]1C2.
What is the InChIKey of 2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl sulfamate?
The InChIKey is XOJURIITSQLXFG-GUBZILKMSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-11(2)9-4-3-8(10(11)7-9)5-6-15-16(12,13)14/h8-10H,3-7H2,1-2H3,(H2,12,13,14)/t8-,9-,10-/m0/s1.
What are the key properties of 2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl sulfamate?
2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl sulfamate has a molecular weight of 247.36 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl sulfamate is sourced from PubChem (CID 25265579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).