1-[(1R,2S)-1-(1,3-benzodioxol-5-yl)-1-fluoropropan-2-yl]pyrrolidine

C14H18FNO2 — CID 171532316

IUPAC1-[(1R,2S)-1-(1,3-benzodioxol-5-yl)-1-fluoropropan-2-yl]pyrrolidine
SMILESC[C@@H]([C@H](F)c1ccc2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C14H18FNO2/c1-10(16-6-2-3-7-16)14(15)11-4-5-12-13(8-11)18-9-17-12/h4-5,8,10,14H,2-3,6-7,9H2,1H3/t10-,14-/m0/s1
InChIKeyNQELLAJAPQWLFK-HZMBPMFUSA-N
MW251.30 g/mol
LogP2.91
Rot. Bonds3

About 1-[(1R,2S)-1-(1,3-benzodioxol-5-yl)-1-fluoropropan-2-yl]pyrrolidine

1-[(1R,2S)-1-(1,3-benzodioxol-5-yl)-1-fluoropropan-2-yl]pyrrolidine (PubChem CID 171532316) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 1-[(1R,2S)-1-(1,3-benzodioxol-5-yl)-1-fluoropropan-2-yl]pyrrolidine.

Molecular Properties

Compound Name1-[(1R,2S)-1-(1,3-benzodioxol-5-yl)-1-fluoropropan-2-yl]pyrrolidine
PubChem CID171532316
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name1-[(1R,2S)-1-(1,3-benzodioxol-5-yl)-1-fluoropropan-2-yl]pyrrolidine
SMILESC[C@@H]([C@H](F)c1ccc2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C14H18FNO2/c1-10(16-6-2-3-7-16)14(15)11-4-5-12-13(8-11)18-9-17-12/h4-5,8,10,14H,2-3,6-7,9H2,1H3/t10-,14-/m0/s1
InChIKeyNQELLAJAPQWLFK-HZMBPMFUSA-N
XLogP2.91
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(1,3-benzodioxol-5-yl)butan-2-yl]pyrrolidine
CID 171532368
1-[(2S,3R)-3-(1,3-benzodioxol-5-yl)pentan-2-yl]azetidine
CID 171532336
1-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpropan-2-one
CID 116860043
methyl 2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetate
CID 116860526
N-[1-(1,3-benzodioxol-5-yl)-2-fluoroethyl]propan-2-amine
CID 83823329
2-(1,3-benzodioxol-5-yl)-2-(3-ethylpiperidin-1-yl)ethanamine
CID 43584359
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
[1-[1-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-3-yl]methanamine
CID 55029462
1-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpropan-2-ol
CID 6917732
2-(1,3-benzodioxol-5-yl)-2-(1-ethylpiperidin-2-yl)ethanamine
CID 83986798
1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 4011675

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-1-(1,3-benzodioxol-5-yl)-1-fluoropropan-2-yl]pyrrolidine?
The IUPAC name of 1-[(1R,2S)-1-(1,3-benzodioxol-5-yl)-1-fluoropropan-2-yl]pyrrolidine (CID 171532316) is 1-[(1R,2S)-1-(1,3-benzodioxol-5-yl)-1-fluoropropan-2-yl]pyrrolidine.
What is the SMILES notation for 1-[(1R,2S)-1-(1,3-benzodioxol-5-yl)-1-fluoropropan-2-yl]pyrrolidine?
The canonical SMILES for 1-[(1R,2S)-1-(1,3-benzodioxol-5-yl)-1-fluoropropan-2-yl]pyrrolidine is C[C@@H]([C@H](F)c1ccc2c(c1)OCO2)N1CCCC1.
What is the InChIKey of 1-[(1R,2S)-1-(1,3-benzodioxol-5-yl)-1-fluoropropan-2-yl]pyrrolidine?
The InChIKey is NQELLAJAPQWLFK-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-10(16-6-2-3-7-16)14(15)11-4-5-12-13(8-11)18-9-17-12/h4-5,8,10,14H,2-3,6-7,9H2,1H3/t10-,14-/m0/s1.
What are the key properties of 1-[(1R,2S)-1-(1,3-benzodioxol-5-yl)-1-fluoropropan-2-yl]pyrrolidine?
1-[(1R,2S)-1-(1,3-benzodioxol-5-yl)-1-fluoropropan-2-yl]pyrrolidine has a molecular weight of 251.30 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-1-(1,3-benzodioxol-5-yl)-1-fluoropropan-2-yl]pyrrolidine is sourced from PubChem (CID 171532316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).