(2S,4S)-4-fluoro-1-methyl-2-[(1S)-1-[(2R)-3-methylbutan-2-yl]oxyethyl]pyrrolidine

C12H24FNO — CID 175614273

IUPAC(2S,4S)-4-fluoro-1-methyl-2-[(1S)-1-[(2R)-3-methylbutan-2-yl]oxyethyl]pyrrolidine
SMILESCC(C)[C@@H](C)O[C@@H](C)[C@@H]1C[C@H](F)CN1C
InChIInChI=1S/C12H24FNO/c1-8(2)9(3)15-10(4)12-6-11(13)7-14(12)5/h8-12H,6-7H2,1-5H3/t9-,10+,11+,12+/m1/s1
InChIKeyLFHWKVQCHDXWKY-RHYQMDGZSA-N
MW217.33 g/mol
LogP2.48
Rot. Bonds4

About (2S,4S)-4-fluoro-1-methyl-2-[(1S)-1-[(2R)-3-methylbutan-2-yl]oxyethyl]pyrrolidine

(2S,4S)-4-fluoro-1-methyl-2-[(1S)-1-[(2R)-3-methylbutan-2-yl]oxyethyl]pyrrolidine (PubChem CID 175614273) has the molecular formula C12H24FNO and a molecular weight of 217.33 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-methyl-2-[(1S)-1-[(2R)-3-methylbutan-2-yl]oxyethyl]pyrrolidine.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-methyl-2-[(1S)-1-[(2R)-3-methylbutan-2-yl]oxyethyl]pyrrolidine
PubChem CID175614273
Molecular FormulaC12H24FNO
Molecular Weight217.33 g/mol
Exact Mass217.18
IUPAC Name(2S,4S)-4-fluoro-1-methyl-2-[(1S)-1-[(2R)-3-methylbutan-2-yl]oxyethyl]pyrrolidine
SMILESCC(C)[C@@H](C)O[C@@H](C)[C@@H]1C[C@H](F)CN1C
InChIInChI=1S/C12H24FNO/c1-8(2)9(3)15-10(4)12-6-11(13)7-14(12)5/h8-12H,6-7H2,1-5H3/t9-,10+,11+,12+/m1/s1
InChIKeyLFHWKVQCHDXWKY-RHYQMDGZSA-N
XLogP2.48
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-methyl-2-[(1S)-1-[(2R)-3-methylbutan-2-yl]oxyethyl]pyrrolidine?
The IUPAC name of (2S,4S)-4-fluoro-1-methyl-2-[(1S)-1-[(2R)-3-methylbutan-2-yl]oxyethyl]pyrrolidine (CID 175614273) is (2S,4S)-4-fluoro-1-methyl-2-[(1S)-1-[(2R)-3-methylbutan-2-yl]oxyethyl]pyrrolidine.
What is the SMILES notation for (2S,4S)-4-fluoro-1-methyl-2-[(1S)-1-[(2R)-3-methylbutan-2-yl]oxyethyl]pyrrolidine?
The canonical SMILES for (2S,4S)-4-fluoro-1-methyl-2-[(1S)-1-[(2R)-3-methylbutan-2-yl]oxyethyl]pyrrolidine is CC(C)[C@@H](C)O[C@@H](C)[C@@H]1C[C@H](F)CN1C.
What is the InChIKey of (2S,4S)-4-fluoro-1-methyl-2-[(1S)-1-[(2R)-3-methylbutan-2-yl]oxyethyl]pyrrolidine?
The InChIKey is LFHWKVQCHDXWKY-RHYQMDGZSA-N. The full InChI is InChI=1S/C12H24FNO/c1-8(2)9(3)15-10(4)12-6-11(13)7-14(12)5/h8-12H,6-7H2,1-5H3/t9-,10+,11+,12+/m1/s1.
What are the key properties of (2S,4S)-4-fluoro-1-methyl-2-[(1S)-1-[(2R)-3-methylbutan-2-yl]oxyethyl]pyrrolidine?
(2S,4S)-4-fluoro-1-methyl-2-[(1S)-1-[(2R)-3-methylbutan-2-yl]oxyethyl]pyrrolidine has a molecular weight of 217.33 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-methyl-2-[(1S)-1-[(2R)-3-methylbutan-2-yl]oxyethyl]pyrrolidine is sourced from PubChem (CID 175614273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).