1-[(2R,3R)-1-[(R)-tert-butylsulfinyl]-2-propan-2-ylazetidin-3-yl]-N-methylmethanamine

C12H26N2OS — CID 171827152

IUPAC1-[(2R,3R)-1-[(R)-tert-butylsulfinyl]-2-propan-2-ylazetidin-3-yl]-N-methylmethanamine
SMILESCNC[C@@H]1CN([S@](=O)C(C)(C)C)[C@@H]1C(C)C
InChIInChI=1S/C12H26N2OS/c1-9(2)11-10(7-13-6)8-14(11)16(15)12(3,4)5/h9-11,13H,7-8H2,1-6H3/t10-,11-,16-/m1/s1
InChIKeyAAGGAOFANQZCRZ-GLKRBJQHSA-N
MW246.42 g/mol
LogP1.62
Rot. Bonds4

About 1-[(2R,3R)-1-[(R)-tert-butylsulfinyl]-2-propan-2-ylazetidin-3-yl]-N-methylmethanamine

1-[(2R,3R)-1-[(R)-tert-butylsulfinyl]-2-propan-2-ylazetidin-3-yl]-N-methylmethanamine (PubChem CID 171827152) has the molecular formula C12H26N2OS and a molecular weight of 246.42 g/mol. Its IUPAC name is 1-[(2R,3R)-1-[(R)-tert-butylsulfinyl]-2-propan-2-ylazetidin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(2R,3R)-1-[(R)-tert-butylsulfinyl]-2-propan-2-ylazetidin-3-yl]-N-methylmethanamine
PubChem CID171827152
Molecular FormulaC12H26N2OS
Molecular Weight246.42 g/mol
Exact Mass246.18
IUPAC Name1-[(2R,3R)-1-[(R)-tert-butylsulfinyl]-2-propan-2-ylazetidin-3-yl]-N-methylmethanamine
SMILESCNC[C@@H]1CN([S@](=O)C(C)(C)C)[C@@H]1C(C)C
InChIInChI=1S/C12H26N2OS/c1-9(2)11-10(7-13-6)8-14(11)16(15)12(3,4)5/h9-11,13H,7-8H2,1-6H3/t10-,11-,16-/m1/s1
InChIKeyAAGGAOFANQZCRZ-GLKRBJQHSA-N
XLogP1.62
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(azetidin-3-yl)ethyl]-2-methylpropane-2-sulfinamide
CID 71288239
2-methyl-N-[1-(1-methylazetidin-3-yl)ethyl]propane-2-sulfinamide
CID 71288320
2-Tert-butylsulfinyl-3-ethyl-2,7-diazaspiro[3.4]octane
CID 171827082
Amino-[3-(azetidin-3-yl)-2-methylbutan-2-yl]-oxidosulfanium
CID 174223897
N-[2-(azetidin-2-yl)propyl]methanesulfonamide
CID 84082460
(2R)-1-tert-butylsulfinyl-2-propan-2-ylazetidine
CID 101893927

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-1-[(R)-tert-butylsulfinyl]-2-propan-2-ylazetidin-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[(2R,3R)-1-[(R)-tert-butylsulfinyl]-2-propan-2-ylazetidin-3-yl]-N-methylmethanamine (CID 171827152) is 1-[(2R,3R)-1-[(R)-tert-butylsulfinyl]-2-propan-2-ylazetidin-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[(2R,3R)-1-[(R)-tert-butylsulfinyl]-2-propan-2-ylazetidin-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[(2R,3R)-1-[(R)-tert-butylsulfinyl]-2-propan-2-ylazetidin-3-yl]-N-methylmethanamine is CNC[C@@H]1CN([S@](=O)C(C)(C)C)[C@@H]1C(C)C.
What is the InChIKey of 1-[(2R,3R)-1-[(R)-tert-butylsulfinyl]-2-propan-2-ylazetidin-3-yl]-N-methylmethanamine?
The InChIKey is AAGGAOFANQZCRZ-GLKRBJQHSA-N. The full InChI is InChI=1S/C12H26N2OS/c1-9(2)11-10(7-13-6)8-14(11)16(15)12(3,4)5/h9-11,13H,7-8H2,1-6H3/t10-,11-,16-/m1/s1.
What are the key properties of 1-[(2R,3R)-1-[(R)-tert-butylsulfinyl]-2-propan-2-ylazetidin-3-yl]-N-methylmethanamine?
1-[(2R,3R)-1-[(R)-tert-butylsulfinyl]-2-propan-2-ylazetidin-3-yl]-N-methylmethanamine has a molecular weight of 246.42 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-1-[(R)-tert-butylsulfinyl]-2-propan-2-ylazetidin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 171827152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).