(2S)-1,2-di(propan-2-yl)-4-(2,2,2-trifluoroethoxy)pyrrolidine

C12H22F3NO — CID 146518179

IUPAC(2S)-1,2-di(propan-2-yl)-4-(2,2,2-trifluoroethoxy)pyrrolidine
SMILESCC(C)[C@@H]1CC(OCC(F)(F)F)CN1C(C)C
InChIInChI=1S/C12H22F3NO/c1-8(2)11-5-10(6-16(11)9(3)4)17-7-12(13,14)15/h8-11H,5-7H2,1-4H3/t10?,11-/m0/s1
InChIKeyMGDCGWYUSSRMSO-DTIOYNMSSA-N
MW253.31 g/mol
LogP3.07
Rot. Bonds4

About (2S)-1,2-di(propan-2-yl)-4-(2,2,2-trifluoroethoxy)pyrrolidine

(2S)-1,2-di(propan-2-yl)-4-(2,2,2-trifluoroethoxy)pyrrolidine (PubChem CID 146518179) has the molecular formula C12H22F3NO and a molecular weight of 253.31 g/mol. Its IUPAC name is (2S)-1,2-di(propan-2-yl)-4-(2,2,2-trifluoroethoxy)pyrrolidine.

Molecular Properties

Compound Name(2S)-1,2-di(propan-2-yl)-4-(2,2,2-trifluoroethoxy)pyrrolidine
PubChem CID146518179
Molecular FormulaC12H22F3NO
Molecular Weight253.31 g/mol
Exact Mass253.17
IUPAC Name(2S)-1,2-di(propan-2-yl)-4-(2,2,2-trifluoroethoxy)pyrrolidine
SMILESCC(C)[C@@H]1CC(OCC(F)(F)F)CN1C(C)C
InChIInChI=1S/C12H22F3NO/c1-8(2)11-5-10(6-16(11)9(3)4)17-7-12(13,14)15/h8-11H,5-7H2,1-4H3/t10?,11-/m0/s1
InChIKeyMGDCGWYUSSRMSO-DTIOYNMSSA-N
XLogP3.07
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Oxazolidine, 3-ethyl-2-methyl-2-(3-methylbutyl)-
CID 4199499
2-[2-(1,1-Difluoro-2-methylpropoxy)ethyl]-1-methylpyrrolidine
CID 58422614
(2S,4S)-4-(difluoromethoxy)-1,2-di(propan-2-yl)pyrrolidine
CID 59611228
(4S)-4-(difluoromethoxy)-1,2-di(propan-2-yl)pyrrolidine
CID 68089704
(2S,4S)-1,2-di(propan-2-yl)-4-(2,2,2-trifluoroethoxy)pyrrolidine
CID 68089705
(2S,4S)-4-(difluoromethoxy)-1-methyl-2-propan-2-ylpyrrolidine
CID 89094451
(4S)-1,2-dimethyl-4-(2,2,2-trifluoroethoxy)pyrrolidine
CID 89595711
(2R,4S)-1,2-dimethyl-4-(2,2,2-trifluoroethoxy)pyrrolidine
CID 89887889
(2R)-4-(2,2-difluoroethoxy)-1,2-dimethylpyrrolidine
CID 89945475
(2R)-1,2-dimethyl-4-(2,2,2-trifluoroethoxy)pyrrolidine
CID 89945562
4-Fluoro-3-methoxy-1,2-di(propan-2-yl)pyrrolidine
CID 129229279
4-Fluoro-3-methoxy-1-methyl-2-propan-2-ylpyrrolidine
CID 138601807

Frequently Asked Questions

What is the IUPAC name of (2S)-1,2-di(propan-2-yl)-4-(2,2,2-trifluoroethoxy)pyrrolidine?
The IUPAC name of (2S)-1,2-di(propan-2-yl)-4-(2,2,2-trifluoroethoxy)pyrrolidine (CID 146518179) is (2S)-1,2-di(propan-2-yl)-4-(2,2,2-trifluoroethoxy)pyrrolidine.
What is the SMILES notation for (2S)-1,2-di(propan-2-yl)-4-(2,2,2-trifluoroethoxy)pyrrolidine?
The canonical SMILES for (2S)-1,2-di(propan-2-yl)-4-(2,2,2-trifluoroethoxy)pyrrolidine is CC(C)[C@@H]1CC(OCC(F)(F)F)CN1C(C)C.
What is the InChIKey of (2S)-1,2-di(propan-2-yl)-4-(2,2,2-trifluoroethoxy)pyrrolidine?
The InChIKey is MGDCGWYUSSRMSO-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H22F3NO/c1-8(2)11-5-10(6-16(11)9(3)4)17-7-12(13,14)15/h8-11H,5-7H2,1-4H3/t10?,11-/m0/s1.
What are the key properties of (2S)-1,2-di(propan-2-yl)-4-(2,2,2-trifluoroethoxy)pyrrolidine?
(2S)-1,2-di(propan-2-yl)-4-(2,2,2-trifluoroethoxy)pyrrolidine has a molecular weight of 253.31 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,2-di(propan-2-yl)-4-(2,2,2-trifluoroethoxy)pyrrolidine is sourced from PubChem (CID 146518179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).