(2S,3S)-1,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine

C12H25NO — CID 171423104

IUPAC(2S,3S)-1,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine
SMILESC[C@H](OC(C)(C)C)[C@@H]1[C@@H](C)CCN1C
InChIInChI=1S/C12H25NO/c1-9-7-8-13(6)11(9)10(2)14-12(3,4)5/h9-11H,7-8H2,1-6H3/t9-,10-,11-/m0/s1
InChIKeyJIRDGMBOCHHNQI-DCAQKATOSA-N
MW199.34 g/mol
LogP2.53
Rot. Bonds2

About (2S,3S)-1,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine

(2S,3S)-1,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine (PubChem CID 171423104) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is (2S,3S)-1,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name(2S,3S)-1,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine
PubChem CID171423104
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name(2S,3S)-1,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine
SMILESC[C@H](OC(C)(C)C)[C@@H]1[C@@H](C)CCN1C
InChIInChI=1S/C12H25NO/c1-9-7-8-13(6)11(9)10(2)14-12(3,4)5/h9-11H,7-8H2,1-6H3/t9-,10-,11-/m0/s1
InChIKeyJIRDGMBOCHHNQI-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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Related Compounds

(1S,2S,5R)-3-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-azabicyclo[3.1.0]hexane
CID 176610693
(2S)-1,2,3-trimethylpyrrolidine
CID 142283455
ethane;(2S,3S)-2-[(1S)-1-methoxyethyl]-1-methylpyrrolidin-3-ol
CID 177009838
(2R,3S)-3-fluoro-1-methyl-2-(1-propan-2-yloxyethyl)pyrrolidine
CID 177091664
(2R,3S)-3-fluoro-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine
CID 168850357
butane;1-ethyl-3-methyl-2-propan-2-ylpyrrolidine;3-methoxy-1-methyl-2-propan-2-ylpyrrolidine;propane
CID 178106224
(2R,3S)-2-(2,2-dimethylpropyl)-1,3-dimethylpyrrolidine
CID 58149350
(2S,3R)-3-(difluoromethyl)-2-[(1S)-1-methoxyethyl]-1-methylpyrrolidine
CID 177217366
(2R,3S)-2-[(1S)-1-ethoxyethyl]-3-fluoro-1-methylpyrrolidine
CID 168995661
1,2,3,4-tetramethylpiperidine
CID 23146803
1-(1,3-dimethylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 59900109
(2R,3S)-2-[(1S)-1-ethoxyethyl]-1-methyl-3-(trifluoromethoxy)pyrrolidine
CID 177009658

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine?
The IUPAC name of (2S,3S)-1,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine (CID 171423104) is (2S,3S)-1,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine.
What is the SMILES notation for (2S,3S)-1,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine?
The canonical SMILES for (2S,3S)-1,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine is C[C@H](OC(C)(C)C)[C@@H]1[C@@H](C)CCN1C.
What is the InChIKey of (2S,3S)-1,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine?
The InChIKey is JIRDGMBOCHHNQI-DCAQKATOSA-N. The full InChI is InChI=1S/C12H25NO/c1-9-7-8-13(6)11(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,3S)-1,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine?
(2S,3S)-1,3-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,3S)-1,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine is sourced from PubChem (CID 171423104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).