(2S,4R)-4-fluoro-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine;methanol;(2S)-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine

C21H45FN2O3 — CID 172612732

IUPAC(2S,4R)-4-fluoro-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine;methanol;(2S)-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine
SMILESCC(C)O[C@@H](C)[C@@H]1CCCN1C.CC(C)O[C@@H](C)[C@@H]1C[C@@H](F)CN1C.CO
InChIInChI=1S/C10H20FNO.C10H21NO.CH4O/c1-7(2)13-8(3)10-5-9(11)6-12(10)4;1-8(2)12-9(3)10-6-5-7-11(10)4;1-2/h7-10H,5-6H2,1-4H3;8-10H,5-7H2,1-4H3;2H,1H3/t8-,9+,10-;9-,10-;/m00./s1
InChIKeyLQVQEIUQSZCOLD-SYZLBGJVSA-N
MW392.60 g/mol
LogP3.34
Rot. Bonds6

About (2S,4R)-4-fluoro-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine;methanol;(2S)-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine

(2S,4R)-4-fluoro-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine;methanol;(2S)-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine (PubChem CID 172612732) has the molecular formula C21H45FN2O3 and a molecular weight of 392.60 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine;methanol;(2S)-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine;methanol;(2S)-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine
PubChem CID172612732
Molecular FormulaC21H45FN2O3
Molecular Weight392.60 g/mol
Exact Mass392.34
IUPAC Name(2S,4R)-4-fluoro-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine;methanol;(2S)-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine
SMILESCC(C)O[C@@H](C)[C@@H]1CCCN1C.CC(C)O[C@@H](C)[C@@H]1C[C@@H](F)CN1C.CO
InChIInChI=1S/C10H20FNO.C10H21NO.CH4O/c1-7(2)13-8(3)10-5-9(11)6-12(10)4;1-8(2)12-9(3)10-6-5-7-11(10)4;1-2/h7-10H,5-6H2,1-4H3;8-10H,5-7H2,1-4H3;2H,1H3/t8-,9+,10-;9-,10-;/m00./s1
InChIKeyLQVQEIUQSZCOLD-SYZLBGJVSA-N
XLogP3.34
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.60
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-1-methyl-2-propan-2-ylpyrrolidine
CID 67725268
potassium 2-(1-methanidyloxyethyl)-1-methylpyrrolidine
CID 176961339
(1R)-1-[(2R)-1-methylpyrrolidin-2-yl]ethanol
CID 155904197
ethane;2-(1-ethoxyethyl)-1-methylpyrrolidine
CID 176920826
ethane;1-ethyl-2-(1-propan-2-yloxyethyl)pyrrolidine
CID 177010106
1-(1-methylpyrrolidin-2-yl)ethyl prop-2-enoate
CID 175306856
(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
(1S)-1-(1-methylpyrrolidin-2-yl)ethanamine
CID 59120846
ethane;methane;tetrakis([(2S)-1-methylpyrrolidin-2-yl]methanediol);tetrakis([(2R)-1-methylpyrrolidin-2-yl]methanediol)
CID 159344358
2-fluoro-2-(1-methylpyrrolidin-2-yl)ethanol
CID 105429072
(2S,4R)-4-fluoro-1-methyl-2-[(1S)-1-propan-2-yloxypropyl]pyrrolidine;(2R)-2-fluoro-8-[(1S)-1-propan-2-yloxyethyl]-1,2,3,5,6,7-hexahydropyrrolizine
CID 172612274

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine;methanol;(2S)-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine?
The IUPAC name of (2S,4R)-4-fluoro-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine;methanol;(2S)-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine (CID 172612732) is (2S,4R)-4-fluoro-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine;methanol;(2S)-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine.
What is the SMILES notation for (2S,4R)-4-fluoro-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine;methanol;(2S)-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine?
The canonical SMILES for (2S,4R)-4-fluoro-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine;methanol;(2S)-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine is CC(C)O[C@@H](C)[C@@H]1CCCN1C.CC(C)O[C@@H](C)[C@@H]1C[C@@H](F)CN1C.CO.
What is the InChIKey of (2S,4R)-4-fluoro-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine;methanol;(2S)-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine?
The InChIKey is LQVQEIUQSZCOLD-SYZLBGJVSA-N. The full InChI is InChI=1S/C10H20FNO.C10H21NO.CH4O/c1-7(2)13-8(3)10-5-9(11)6-12(10)4;1-8(2)12-9(3)10-6-5-7-11(10)4;1-2/h7-10H,5-6H2,1-4H3;8-10H,5-7H2,1-4H3;2H,1H3/t8-,9+,10-;9-,10-;/m00./s1.
What are the key properties of (2S,4R)-4-fluoro-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine;methanol;(2S)-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine?
(2S,4R)-4-fluoro-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine;methanol;(2S)-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine has a molecular weight of 392.60 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine;methanol;(2S)-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine is sourced from PubChem (CID 172612732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).