(2S,4S)-1,4-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine

C12H25NO — CID 175612197

IUPAC(2S,4S)-1,4-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine
SMILESC[C@H]1C[C@@H]([C@H](C)OC(C)(C)C)N(C)C1
InChIInChI=1S/C12H25NO/c1-9-7-11(13(6)8-9)10(2)14-12(3,4)5/h9-11H,7-8H2,1-6H3/t9-,10-,11-/m0/s1
InChIKeyKKMCXEMCCDYTBQ-DCAQKATOSA-N
MW199.34 g/mol
LogP2.53
Rot. Bonds2

About (2S,4S)-1,4-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine

(2S,4S)-1,4-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine (PubChem CID 175612197) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is (2S,4S)-1,4-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name(2S,4S)-1,4-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine
PubChem CID175612197
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name(2S,4S)-1,4-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine
SMILESC[C@H]1C[C@@H]([C@H](C)OC(C)(C)C)N(C)C1
InChIInChI=1S/C12H25NO/c1-9-7-11(13(6)8-9)10(2)14-12(3,4)5/h9-11H,7-8H2,1-6H3/t9-,10-,11-/m0/s1
InChIKeyKKMCXEMCCDYTBQ-DCAQKATOSA-N
XLogP2.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1,4-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine?
The IUPAC name of (2S,4S)-1,4-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine (CID 175612197) is (2S,4S)-1,4-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine.
What is the SMILES notation for (2S,4S)-1,4-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine?
The canonical SMILES for (2S,4S)-1,4-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine is C[C@H]1C[C@@H]([C@H](C)OC(C)(C)C)N(C)C1.
What is the InChIKey of (2S,4S)-1,4-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine?
The InChIKey is KKMCXEMCCDYTBQ-DCAQKATOSA-N. The full InChI is InChI=1S/C12H25NO/c1-9-7-11(13(6)8-9)10(2)14-12(3,4)5/h9-11H,7-8H2,1-6H3/t9-,10-,11-/m0/s1.
What are the key properties of (2S,4S)-1,4-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine?
(2S,4S)-1,4-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine has a molecular weight of 199.34 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1,4-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine is sourced from PubChem (CID 175612197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).