(3R,4R)-3-(1,3-benzodioxol-5-yl)-4-(fluoromethyl)pyrrolidine

C12H14FNO2 — CID 129494013

IUPAC(3R,4R)-3-(1,3-benzodioxol-5-yl)-4-(fluoromethyl)pyrrolidine
SMILESFC[C@H]1CNC[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C12H14FNO2/c13-4-9-5-14-6-10(9)8-1-2-11-12(3-8)16-7-15-11/h1-3,9-10,14H,4-7H2/t9-,10-/m0/s1
InChIKeyVILXRYMLMJLMAU-UWVGGRQHSA-N
MW223.25 g/mol
LogP1.69
Rot. Bonds2

About (3R,4R)-3-(1,3-benzodioxol-5-yl)-4-(fluoromethyl)pyrrolidine

(3R,4R)-3-(1,3-benzodioxol-5-yl)-4-(fluoromethyl)pyrrolidine (PubChem CID 129494013) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is (3R,4R)-3-(1,3-benzodioxol-5-yl)-4-(fluoromethyl)pyrrolidine.

Molecular Properties

Compound Name(3R,4R)-3-(1,3-benzodioxol-5-yl)-4-(fluoromethyl)pyrrolidine
PubChem CID129494013
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name(3R,4R)-3-(1,3-benzodioxol-5-yl)-4-(fluoromethyl)pyrrolidine
SMILESFC[C@H]1CNC[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C12H14FNO2/c13-4-9-5-14-6-10(9)8-1-2-11-12(3-8)16-7-15-11/h1-3,9-10,14H,4-7H2/t9-,10-/m0/s1
InChIKeyVILXRYMLMJLMAU-UWVGGRQHSA-N
XLogP1.69
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,3-dihydro-1-benzofuran-5-yl)-4-(fluoromethyl)pyrrolidine
CID 121199381
4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carbonitrile
CID 121199404
[2-(1,3-benzodioxol-5-yl)cyclopropyl]methanamine
CID 62709080
methyl (3R,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate
CID 129463108
(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;hydron;chloride
CID 50986975
bis((3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);hydrate;dihydrochloride
CID 117064967
[4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-3-yl]methanol
CID 121199351
(1R,6S)-6-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-amine;hydrochloride
CID 131875726
3-(1,3-benzodioxol-5-yl)piperidine
CID 66727486
2-(1,3-benzodioxol-5-yl)piperazine
CID 2771771
3-[(3S,4R)-4-(fluoromethyl)pyrrolidin-3-yl]pyridine
CID 129493270
3-[(3R,4R)-4-(fluoromethyl)pyrrolidin-3-yl]pyridine
CID 129493269

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(1,3-benzodioxol-5-yl)-4-(fluoromethyl)pyrrolidine?
The IUPAC name of (3R,4R)-3-(1,3-benzodioxol-5-yl)-4-(fluoromethyl)pyrrolidine (CID 129494013) is (3R,4R)-3-(1,3-benzodioxol-5-yl)-4-(fluoromethyl)pyrrolidine.
What is the SMILES notation for (3R,4R)-3-(1,3-benzodioxol-5-yl)-4-(fluoromethyl)pyrrolidine?
The canonical SMILES for (3R,4R)-3-(1,3-benzodioxol-5-yl)-4-(fluoromethyl)pyrrolidine is FC[C@H]1CNC[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (3R,4R)-3-(1,3-benzodioxol-5-yl)-4-(fluoromethyl)pyrrolidine?
The InChIKey is VILXRYMLMJLMAU-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H14FNO2/c13-4-9-5-14-6-10(9)8-1-2-11-12(3-8)16-7-15-11/h1-3,9-10,14H,4-7H2/t9-,10-/m0/s1.
What are the key properties of (3R,4R)-3-(1,3-benzodioxol-5-yl)-4-(fluoromethyl)pyrrolidine?
(3R,4R)-3-(1,3-benzodioxol-5-yl)-4-(fluoromethyl)pyrrolidine has a molecular weight of 223.25 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(1,3-benzodioxol-5-yl)-4-(fluoromethyl)pyrrolidine is sourced from PubChem (CID 129494013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).