(2S)-3-(3,4-difluorophenyl)-2-methoxy-1-propan-2-ylpyrrolidine

C14H19F2NO — CID 90970514

IUPAC(2S)-3-(3,4-difluorophenyl)-2-methoxy-1-propan-2-ylpyrrolidine
SMILESCO[C@H]1C(c2ccc(F)c(F)c2)CCN1C(C)C
InChIInChI=1S/C14H19F2NO/c1-9(2)17-7-6-11(14(17)18-3)10-4-5-12(15)13(16)8-10/h4-5,8-9,11,14H,6-7H2,1-3H3/t11?,14-/m0/s1
InChIKeyVYSHTZPTONNPDK-IAXJKZSUSA-N
MW255.31 g/mol
LogP3.13
Rot. Bonds3

About (2S)-3-(3,4-difluorophenyl)-2-methoxy-1-propan-2-ylpyrrolidine

(2S)-3-(3,4-difluorophenyl)-2-methoxy-1-propan-2-ylpyrrolidine (PubChem CID 90970514) has the molecular formula C14H19F2NO and a molecular weight of 255.31 g/mol. Its IUPAC name is (2S)-3-(3,4-difluorophenyl)-2-methoxy-1-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name(2S)-3-(3,4-difluorophenyl)-2-methoxy-1-propan-2-ylpyrrolidine
PubChem CID90970514
Molecular FormulaC14H19F2NO
Molecular Weight255.31 g/mol
Exact Mass255.14
IUPAC Name(2S)-3-(3,4-difluorophenyl)-2-methoxy-1-propan-2-ylpyrrolidine
SMILESCO[C@H]1C(c2ccc(F)c(F)c2)CCN1C(C)C
InChIInChI=1S/C14H19F2NO/c1-9(2)17-7-6-11(14(17)18-3)10-4-5-12(15)13(16)8-10/h4-5,8-9,11,14H,6-7H2,1-3H3/t11?,14-/m0/s1
InChIKeyVYSHTZPTONNPDK-IAXJKZSUSA-N
XLogP3.13
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Ethoxy-N,N-dimethyl-2-phenylbutan-1-amine
CID 214387
Methoxy-3b-(4-fluorophenyl) tropane
CID 129675012
1-(3-ethyl-4-phenyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-2-yl)pyrrolidine
CID 165368308
(1S,2S)-N,N-dimethyl-1-[(2R)-oxiran-2-yl]-1-phenylpropan-2-amine
CID 12189635
8-Tert-butyl-3-(4-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane
CID 18342615
1-[1-(2-fluorophenyl)cyclobutyl]-4-methoxy-N,N-dimethylbutan-1-amine
CID 19823776
(4-(4-Fluorophenyl)-1-methylpyrrolidin-3-yl)methanol
CID 20078134
[2-(4-Fluorophenyl)-1-methylpyrrolidin-3-yl]methanol
CID 23345262
[(3S,4S)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]methanol
CID 54555075
[(3S,4R)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]methanol
CID 54555076
(2S)-3-(3,4-difluorophenyl)-2-methoxypyrrolidine-1-carboxylic acid
CID 67416223
(2S)-3-(3,5-difluorophenyl)-2-methoxypyrrolidine-1-carboxylic acid
CID 67416442

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-difluorophenyl)-2-methoxy-1-propan-2-ylpyrrolidine?
The IUPAC name of (2S)-3-(3,4-difluorophenyl)-2-methoxy-1-propan-2-ylpyrrolidine (CID 90970514) is (2S)-3-(3,4-difluorophenyl)-2-methoxy-1-propan-2-ylpyrrolidine.
What is the SMILES notation for (2S)-3-(3,4-difluorophenyl)-2-methoxy-1-propan-2-ylpyrrolidine?
The canonical SMILES for (2S)-3-(3,4-difluorophenyl)-2-methoxy-1-propan-2-ylpyrrolidine is CO[C@H]1C(c2ccc(F)c(F)c2)CCN1C(C)C.
What is the InChIKey of (2S)-3-(3,4-difluorophenyl)-2-methoxy-1-propan-2-ylpyrrolidine?
The InChIKey is VYSHTZPTONNPDK-IAXJKZSUSA-N. The full InChI is InChI=1S/C14H19F2NO/c1-9(2)17-7-6-11(14(17)18-3)10-4-5-12(15)13(16)8-10/h4-5,8-9,11,14H,6-7H2,1-3H3/t11?,14-/m0/s1.
What are the key properties of (2S)-3-(3,4-difluorophenyl)-2-methoxy-1-propan-2-ylpyrrolidine?
(2S)-3-(3,4-difluorophenyl)-2-methoxy-1-propan-2-ylpyrrolidine has a molecular weight of 255.31 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,4-difluorophenyl)-2-methoxy-1-propan-2-ylpyrrolidine is sourced from PubChem (CID 90970514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).