methyl 3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate

C14H17F2NO2 — CID 83981606

IUPACmethyl 3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate
SMILESCOC(=O)CCC1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C14H17F2NO2/c1-19-14(18)5-2-10-6-7-17(9-10)11-3-4-12(15)13(16)8-11/h3-4,8,10H,2,5-7,9H2,1H3
InChIKeyZIWIQCKTUPVGRR-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.74
Rot. Bonds4

About methyl 3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate

methyl 3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate (PubChem CID 83981606) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is methyl 3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate
PubChem CID83981606
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Namemethyl 3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate
SMILESCOC(=O)CCC1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C14H17F2NO2/c1-19-14(18)5-2-10-6-7-17(9-10)11-3-4-12(15)13(16)8-11/h3-4,8,10H,2,5-7,9H2,1H3
InChIKeyZIWIQCKTUPVGRR-UHFFFAOYSA-N
XLogP2.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-amino-3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate
CID 83981608
ethane;methyl 1-(3,4-difluorophenyl)piperidine-4-carboxylate
CID 144968521
N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-(methylamino)acetamide
CID 100647189
3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-(methylamino)propanoic acid
CID 83981643
1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3R)-3-methoxybutan-2-yl]urea
CID 99858165
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-dimethoxybenzamide
CID 51126349
lithium;3-[1-(4-chlorophenyl)piperidin-4-yl]propanoate;methyl 3-[1-(4-chlorophenyl)piperidin-4-yl]propanoate
CID 158079715
3-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid
CID 83981210
4-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]butan-2-one
CID 83981248
(2E,4E)-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]hexa-2,4-dienamide
CID 51093935
1-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propan-1-one
CID 83981617
3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-2-methylbutan-2-ol
CID 138006399

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate?
The IUPAC name of methyl 3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate (CID 83981606) is methyl 3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate?
The canonical SMILES for methyl 3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate is COC(=O)CCC1CCN(c2ccc(F)c(F)c2)C1.
What is the InChIKey of methyl 3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate?
The InChIKey is ZIWIQCKTUPVGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-19-14(18)5-2-10-6-7-17(9-10)11-3-4-12(15)13(16)8-11/h3-4,8,10H,2,5-7,9H2,1H3.
What are the key properties of methyl 3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate?
methyl 3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate has a molecular weight of 269.29 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate is sourced from PubChem (CID 83981606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).