(3R,4R)-1-benzyl-3-fluoro-4-methoxypyrrolidine

C12H16FNO — CID 140566210

IUPAC(3R,4R)-1-benzyl-3-fluoro-4-methoxypyrrolidine
SMILESCO[C@@H]1CN(Cc2ccccc2)C[C@H]1F
InChIInChI=1S/C12H16FNO/c1-15-12-9-14(8-11(12)13)7-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12-/m1/s1
InChIKeyDVGWQTHDWFKEER-VXGBXAGGSA-N
MW209.26 g/mol
LogP1.86
Rot. Bonds3

About (3R,4R)-1-benzyl-3-fluoro-4-methoxypyrrolidine

(3R,4R)-1-benzyl-3-fluoro-4-methoxypyrrolidine (PubChem CID 140566210) has the molecular formula C12H16FNO and a molecular weight of 209.26 g/mol. Its IUPAC name is (3R,4R)-1-benzyl-3-fluoro-4-methoxypyrrolidine.

Molecular Properties

Compound Name(3R,4R)-1-benzyl-3-fluoro-4-methoxypyrrolidine
PubChem CID140566210
Molecular FormulaC12H16FNO
Molecular Weight209.26 g/mol
Exact Mass209.12
IUPAC Name(3R,4R)-1-benzyl-3-fluoro-4-methoxypyrrolidine
SMILESCO[C@@H]1CN(Cc2ccccc2)C[C@H]1F
InChIInChI=1S/C12H16FNO/c1-15-12-9-14(8-11(12)13)7-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12-/m1/s1
InChIKeyDVGWQTHDWFKEER-VXGBXAGGSA-N
XLogP1.86
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.26
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-ethylphenyl)methyl]-3-fluoro-4-methoxypyrrolidine
CID 138715323
1-benzyl-3-methoxypiperidin-4-ol
CID 54277205
benzyl 3-fluoro-4-methoxypyrrolidine-1-carboxylate
CID 20746063
(3R)-1-benzyl-3-methoxypyrrolidine
CID 157327886
(3R,4R)-1-benzyl-4-(4-methoxyphenoxy)pyrrolidin-3-ol
CID 13320244
(3S,5S)-1-benzyl-4-chloro-3,5-dimethylpiperidine
CID 97176894
[(3R,4R)-1-benzyl-3-methoxypiperidin-4-yl]carbamic acid
CID 68520665
(1-benzyl-4-hydroxypyrrolidin-3-yl) acetate
CID 139629969
(3R,4R)-1-benzyl-3,4-dioctadecoxypyrrolidine
CID 86682221
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
1-benzyl-N,N-dimethylazetidin-3-amine
CID 53414031

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-benzyl-3-fluoro-4-methoxypyrrolidine?
The IUPAC name of (3R,4R)-1-benzyl-3-fluoro-4-methoxypyrrolidine (CID 140566210) is (3R,4R)-1-benzyl-3-fluoro-4-methoxypyrrolidine.
What is the SMILES notation for (3R,4R)-1-benzyl-3-fluoro-4-methoxypyrrolidine?
The canonical SMILES for (3R,4R)-1-benzyl-3-fluoro-4-methoxypyrrolidine is CO[C@@H]1CN(Cc2ccccc2)C[C@H]1F.
What is the InChIKey of (3R,4R)-1-benzyl-3-fluoro-4-methoxypyrrolidine?
The InChIKey is DVGWQTHDWFKEER-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H16FNO/c1-15-12-9-14(8-11(12)13)7-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12-/m1/s1.
What are the key properties of (3R,4R)-1-benzyl-3-fluoro-4-methoxypyrrolidine?
(3R,4R)-1-benzyl-3-fluoro-4-methoxypyrrolidine has a molecular weight of 209.26 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-benzyl-3-fluoro-4-methoxypyrrolidine is sourced from PubChem (CID 140566210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).