(2S,4R)-1-benzyl-2-(fluoromethyl)-4-methoxypyrrolidine

C13H18FNO — CID 135010272

IUPAC(2S,4R)-1-benzyl-2-(fluoromethyl)-4-methoxypyrrolidine
SMILESCO[C@@H]1C[C@@H](CF)N(Cc2ccccc2)C1
InChIInChI=1S/C13H18FNO/c1-16-13-7-12(8-14)15(10-13)9-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13+/m0/s1
InChIKeyVEWSSWNXCWDJHI-QWHCGFSZSA-N
MW223.29 g/mol
LogP2.25
Rot. Bonds4

About (2S,4R)-1-benzyl-2-(fluoromethyl)-4-methoxypyrrolidine

(2S,4R)-1-benzyl-2-(fluoromethyl)-4-methoxypyrrolidine (PubChem CID 135010272) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is (2S,4R)-1-benzyl-2-(fluoromethyl)-4-methoxypyrrolidine.

Molecular Properties

Compound Name(2S,4R)-1-benzyl-2-(fluoromethyl)-4-methoxypyrrolidine
PubChem CID135010272
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC Name(2S,4R)-1-benzyl-2-(fluoromethyl)-4-methoxypyrrolidine
SMILESCO[C@@H]1C[C@@H](CF)N(Cc2ccccc2)C1
InChIInChI=1S/C13H18FNO/c1-16-13-7-12(8-14)15(10-13)9-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13+/m0/s1
InChIKeyVEWSSWNXCWDJHI-QWHCGFSZSA-N
XLogP2.25
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,5R)-1-benzyl-5-(methoxymethyl)pyrrolidin-3-ol
CID 14117026
2-[4-[[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methyl]phenyl]benzonitrile
CID 167966270
(2R)-1,4-dibenzyl-2-(fluoromethyl)piperazine
CID 57436101
3-[[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methyl]benzamide
CID 128971410
2-ethyl-4-methoxy-1-phenylpyrrolidine
CID 154695448
(3R)-1-benzyl-3-methoxypyrrolidine
CID 157327886
[(2S,4R)-4-methoxy-1-[(1-phenylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methanol
CID 128979855
(2S,5S,8S)-1,4-dibenzyl-7-[2-[(2S,5S,8S)-4,7-dibenzyl-2,5,8-triethyl-1,4,7-triazonan-1-yl]ethyl]-2,5,8-triethyl-1,4,7-triazonane
CID 171735293
[(2R,4S)-1-benzyl-4-methylpyrrolidin-2-yl]methanol
CID 23248612
5-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-phenyltetrazole
CID 128982309
methyl 2-(1-benzyl-4-methylpyrrolidin-2-yl)acetate
CID 90060732
2-(4-benzylpiperazin-1-yl)-1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone
CID 128985159

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-benzyl-2-(fluoromethyl)-4-methoxypyrrolidine?
The IUPAC name of (2S,4R)-1-benzyl-2-(fluoromethyl)-4-methoxypyrrolidine (CID 135010272) is (2S,4R)-1-benzyl-2-(fluoromethyl)-4-methoxypyrrolidine.
What is the SMILES notation for (2S,4R)-1-benzyl-2-(fluoromethyl)-4-methoxypyrrolidine?
The canonical SMILES for (2S,4R)-1-benzyl-2-(fluoromethyl)-4-methoxypyrrolidine is CO[C@@H]1C[C@@H](CF)N(Cc2ccccc2)C1.
What is the InChIKey of (2S,4R)-1-benzyl-2-(fluoromethyl)-4-methoxypyrrolidine?
The InChIKey is VEWSSWNXCWDJHI-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H18FNO/c1-16-13-7-12(8-14)15(10-13)9-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13+/m0/s1.
What are the key properties of (2S,4R)-1-benzyl-2-(fluoromethyl)-4-methoxypyrrolidine?
(2S,4R)-1-benzyl-2-(fluoromethyl)-4-methoxypyrrolidine has a molecular weight of 223.29 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-benzyl-2-(fluoromethyl)-4-methoxypyrrolidine is sourced from PubChem (CID 135010272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).