(2S)-1,4-dimethyl-2-[(1S)-1-propan-2-yloxyethyl]-4-(trifluoromethoxy)pyrrolidine

C12H22F3NO2 — CID 177010216

IUPAC(2S)-1,4-dimethyl-2-[(1S)-1-propan-2-yloxyethyl]-4-(trifluoromethoxy)pyrrolidine
SMILESCC(C)O[C@@H](C)[C@@H]1CC(C)(OC(F)(F)F)CN1C
InChIInChI=1S/C12H22F3NO2/c1-8(2)17-9(3)10-6-11(4,7-16(10)5)18-12(13,14)15/h8-10H,6-7H2,1-5H3/t9-,10-,11?/m0/s1
InChIKeyHAQWHACRELEANX-QRHSGQBVSA-N
MW269.31 g/mol
LogP2.80
Rot. Bonds4

About (2S)-1,4-dimethyl-2-[(1S)-1-propan-2-yloxyethyl]-4-(trifluoromethoxy)pyrrolidine

(2S)-1,4-dimethyl-2-[(1S)-1-propan-2-yloxyethyl]-4-(trifluoromethoxy)pyrrolidine (PubChem CID 177010216) has the molecular formula C12H22F3NO2 and a molecular weight of 269.31 g/mol. Its IUPAC name is (2S)-1,4-dimethyl-2-[(1S)-1-propan-2-yloxyethyl]-4-(trifluoromethoxy)pyrrolidine.

Molecular Properties

Compound Name(2S)-1,4-dimethyl-2-[(1S)-1-propan-2-yloxyethyl]-4-(trifluoromethoxy)pyrrolidine
PubChem CID177010216
Molecular FormulaC12H22F3NO2
Molecular Weight269.31 g/mol
Exact Mass269.16
IUPAC Name(2S)-1,4-dimethyl-2-[(1S)-1-propan-2-yloxyethyl]-4-(trifluoromethoxy)pyrrolidine
SMILESCC(C)O[C@@H](C)[C@@H]1CC(C)(OC(F)(F)F)CN1C
InChIInChI=1S/C12H22F3NO2/c1-8(2)17-9(3)10-6-11(4,7-16(10)5)18-12(13,14)15/h8-10H,6-7H2,1-5H3/t9-,10-,11?/m0/s1
InChIKeyHAQWHACRELEANX-QRHSGQBVSA-N
XLogP2.80
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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
5-[(2-Methylpropan-2-yl)oxymethyl]-1-propan-2-yl-4-(trifluoromethyl)pyrrolidin-3-ol
CID 138660229
(2R)-1-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine
CID 140929377
(2R)-1-(2,2-difluoroethyl)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine
CID 140929469
(2R)-4,4-difluoro-1-methyl-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine
CID 141637856
(2S)-4,4-difluoro-1-methyl-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine
CID 141637993
1-Tert-butyl-5-[(2-methylpropan-2-yl)oxymethyl]-4-(trifluoromethyl)pyrrolidin-3-ol
CID 141674823
(2S)-1,2-di(propan-2-yl)-4-(2,2,2-trifluoroethoxy)pyrrolidine
CID 146518179
(2R)-2-ethyl-1-propan-2-yl-4-(2,2,2-trifluoroethoxy)pyrrolidine
CID 146518810

Frequently Asked Questions

What is the IUPAC name of (2S)-1,4-dimethyl-2-[(1S)-1-propan-2-yloxyethyl]-4-(trifluoromethoxy)pyrrolidine?
The IUPAC name of (2S)-1,4-dimethyl-2-[(1S)-1-propan-2-yloxyethyl]-4-(trifluoromethoxy)pyrrolidine (CID 177010216) is (2S)-1,4-dimethyl-2-[(1S)-1-propan-2-yloxyethyl]-4-(trifluoromethoxy)pyrrolidine.
What is the SMILES notation for (2S)-1,4-dimethyl-2-[(1S)-1-propan-2-yloxyethyl]-4-(trifluoromethoxy)pyrrolidine?
The canonical SMILES for (2S)-1,4-dimethyl-2-[(1S)-1-propan-2-yloxyethyl]-4-(trifluoromethoxy)pyrrolidine is CC(C)O[C@@H](C)[C@@H]1CC(C)(OC(F)(F)F)CN1C.
What is the InChIKey of (2S)-1,4-dimethyl-2-[(1S)-1-propan-2-yloxyethyl]-4-(trifluoromethoxy)pyrrolidine?
The InChIKey is HAQWHACRELEANX-QRHSGQBVSA-N. The full InChI is InChI=1S/C12H22F3NO2/c1-8(2)17-9(3)10-6-11(4,7-16(10)5)18-12(13,14)15/h8-10H,6-7H2,1-5H3/t9-,10-,11?/m0/s1.
What are the key properties of (2S)-1,4-dimethyl-2-[(1S)-1-propan-2-yloxyethyl]-4-(trifluoromethoxy)pyrrolidine?
(2S)-1,4-dimethyl-2-[(1S)-1-propan-2-yloxyethyl]-4-(trifluoromethoxy)pyrrolidine has a molecular weight of 269.31 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,4-dimethyl-2-[(1S)-1-propan-2-yloxyethyl]-4-(trifluoromethoxy)pyrrolidine is sourced from PubChem (CID 177010216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).