7,7-dimethyl-N-(2-methyl-2-methylsulfonylpropyl)-2-oxabicyclo[3.2.0]heptan-6-amine

C13H25NO3S — CID 79558104

IUPAC7,7-dimethyl-N-(2-methyl-2-methylsulfonylpropyl)-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(NCC(C)(C)S(C)(=O)=O)C2CCOC21
InChIInChI=1S/C13H25NO3S/c1-12(2,18(5,15)16)8-14-10-9-6-7-17-11(9)13(10,3)4/h9-11,14H,6-8H2,1-5H3
InChIKeyPUXRAFJICFCEDZ-UHFFFAOYSA-N
MW275.41 g/mol
LogP1.21
Rot. Bonds4

About 7,7-dimethyl-N-(2-methyl-2-methylsulfonylpropyl)-2-oxabicyclo[3.2.0]heptan-6-amine

7,7-dimethyl-N-(2-methyl-2-methylsulfonylpropyl)-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 79558104) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is 7,7-dimethyl-N-(2-methyl-2-methylsulfonylpropyl)-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name7,7-dimethyl-N-(2-methyl-2-methylsulfonylpropyl)-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID79558104
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Name7,7-dimethyl-N-(2-methyl-2-methylsulfonylpropyl)-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(NCC(C)(C)S(C)(=O)=O)C2CCOC21
InChIInChI=1S/C13H25NO3S/c1-12(2,18(5,15)16)8-14-10-9-6-7-17-11(9)13(10,3)4/h9-11,14H,6-8H2,1-5H3
InChIKeyPUXRAFJICFCEDZ-UHFFFAOYSA-N
XLogP1.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-ethylsulfonylethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 113352100
N-(2-methoxy-2-methylpropyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 113352197
tert-butyl N-[1-[[(1S,5R,6S)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-2-methylpropan-2-yl]carbamate
CID 99851463
2-[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]methyl]-2-ethylbutan-1-ol
CID 103922054
7,7-dimethyl-N-propyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 54594844
(1S,5R,6R)-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 95241136
(1S,5S)-N-(2-bromoprop-2-enyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 130646138
N-[2-methyl-1-[[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]amino]propan-2-yl]methanesulfonamide
CID 124845844
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)hydroxylamine
CID 82685302
7,7-dimethyl-N-[(1-methylcyclopentyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64865667
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N',N'-dimethylethane-1,2-diamine
CID 64871843
7,7-dimethyl-N-[(1-methylcyclobutyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 115906414

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-N-(2-methyl-2-methylsulfonylpropyl)-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of 7,7-dimethyl-N-(2-methyl-2-methylsulfonylpropyl)-2-oxabicyclo[3.2.0]heptan-6-amine (CID 79558104) is 7,7-dimethyl-N-(2-methyl-2-methylsulfonylpropyl)-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for 7,7-dimethyl-N-(2-methyl-2-methylsulfonylpropyl)-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for 7,7-dimethyl-N-(2-methyl-2-methylsulfonylpropyl)-2-oxabicyclo[3.2.0]heptan-6-amine is CC1(C)C(NCC(C)(C)S(C)(=O)=O)C2CCOC21.
What is the InChIKey of 7,7-dimethyl-N-(2-methyl-2-methylsulfonylpropyl)-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is PUXRAFJICFCEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-12(2,18(5,15)16)8-14-10-9-6-7-17-11(9)13(10,3)4/h9-11,14H,6-8H2,1-5H3.
What are the key properties of 7,7-dimethyl-N-(2-methyl-2-methylsulfonylpropyl)-2-oxabicyclo[3.2.0]heptan-6-amine?
7,7-dimethyl-N-(2-methyl-2-methylsulfonylpropyl)-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 275.41 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-N-(2-methyl-2-methylsulfonylpropyl)-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 79558104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).