ethyl 3-[3-(difluoromethyl)phenyl]-3-pyrrolidin-1-ylpropanoate

C16H21F2NO2 — CID 115529432

IUPACethyl 3-[3-(difluoromethyl)phenyl]-3-pyrrolidin-1-ylpropanoate
SMILESCCOC(=O)CC(c1cccc(C(F)F)c1)N1CCCC1
InChIInChI=1S/C16H21F2NO2/c1-2-21-15(20)11-14(19-8-3-4-9-19)12-6-5-7-13(10-12)16(17)18/h5-7,10,14,16H,2-4,8-9,11H2,1H3
InChIKeyFDJBAQKSLSKJFR-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.71
Rot. Bonds6

About ethyl 3-[3-(difluoromethyl)phenyl]-3-pyrrolidin-1-ylpropanoate

ethyl 3-[3-(difluoromethyl)phenyl]-3-pyrrolidin-1-ylpropanoate (PubChem CID 115529432) has the molecular formula C16H21F2NO2 and a molecular weight of 297.35 g/mol. Its IUPAC name is ethyl 3-[3-(difluoromethyl)phenyl]-3-pyrrolidin-1-ylpropanoate.

Molecular Properties

Compound Nameethyl 3-[3-(difluoromethyl)phenyl]-3-pyrrolidin-1-ylpropanoate
PubChem CID115529432
Molecular FormulaC16H21F2NO2
Molecular Weight297.35 g/mol
Exact Mass297.15
IUPAC Nameethyl 3-[3-(difluoromethyl)phenyl]-3-pyrrolidin-1-ylpropanoate
SMILESCCOC(=O)CC(c1cccc(C(F)F)c1)N1CCCC1
InChIInChI=1S/C16H21F2NO2/c1-2-21-15(20)11-14(19-8-3-4-9-19)12-6-5-7-13(10-12)16(17)18/h5-7,10,14,16H,2-4,8-9,11H2,1H3
InChIKeyFDJBAQKSLSKJFR-UHFFFAOYSA-N
XLogP3.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(difluoromethyl)phenyl]-2-piperidin-1-ylethanamine
CID 115526755
ethyl 3-(2-fluorophenyl)-3-pyrrolidin-1-ylpropanoate
CID 64539874
ethyl 3-(2-chloro-6-fluorophenyl)-3-piperidin-1-ylpropanoate
CID 64540330
ethyl 3-(2-methoxyphenyl)-3-pyrrolidin-1-ylpropanoate
CID 64527619
ethyl 3-(2-bromophenyl)-3-piperidin-1-ylpropanoate
CID 64539908
ethyl 3-(2-methoxyphenyl)-3-piperidin-1-ylpropanoate
CID 64542045
ethyl 3-(3-bromo-4-fluorophenyl)-3-morpholin-4-ylpropanoate
CID 64528413
ethyl 2-(3-methylphenyl)-2-piperidin-1-ylacetate
CID 154339039
ethyl 3-(4-bromo-3-methylphenyl)-3-morpholin-4-ylpropanoate
CID 66481310
ethyl 2-[3-(difluoromethyl)phenyl]-2-(propan-2-ylamino)acetate
CID 113328818
ethyl (E)-3-[3-(difluoromethyl)phenyl]prop-2-enoate
CID 58767963
4-(3-chlorophenyl)-4-pyrrolidin-1-ylbutan-2-one
CID 82131677

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(difluoromethyl)phenyl]-3-pyrrolidin-1-ylpropanoate?
The IUPAC name of ethyl 3-[3-(difluoromethyl)phenyl]-3-pyrrolidin-1-ylpropanoate (CID 115529432) is ethyl 3-[3-(difluoromethyl)phenyl]-3-pyrrolidin-1-ylpropanoate.
What is the SMILES notation for ethyl 3-[3-(difluoromethyl)phenyl]-3-pyrrolidin-1-ylpropanoate?
The canonical SMILES for ethyl 3-[3-(difluoromethyl)phenyl]-3-pyrrolidin-1-ylpropanoate is CCOC(=O)CC(c1cccc(C(F)F)c1)N1CCCC1.
What is the InChIKey of ethyl 3-[3-(difluoromethyl)phenyl]-3-pyrrolidin-1-ylpropanoate?
The InChIKey is FDJBAQKSLSKJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO2/c1-2-21-15(20)11-14(19-8-3-4-9-19)12-6-5-7-13(10-12)16(17)18/h5-7,10,14,16H,2-4,8-9,11H2,1H3.
What are the key properties of ethyl 3-[3-(difluoromethyl)phenyl]-3-pyrrolidin-1-ylpropanoate?
ethyl 3-[3-(difluoromethyl)phenyl]-3-pyrrolidin-1-ylpropanoate has a molecular weight of 297.35 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(difluoromethyl)phenyl]-3-pyrrolidin-1-ylpropanoate is sourced from PubChem (CID 115529432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).