ethyl 4-(2,6-difluorophenyl)-1-methylpyrrolidine-3-carboxylate

C14H17F2NO2 — CID 134162418

IUPACethyl 4-(2,6-difluorophenyl)-1-methylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(C)CC1c1c(F)cccc1F
InChIInChI=1S/C14H17F2NO2/c1-3-19-14(18)10-8-17(2)7-9(10)13-11(15)5-4-6-12(13)16/h4-6,9-10H,3,7-8H2,1-2H3
InChIKeyRHRISAPBELDLAJ-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.17
Rot. Bonds3

About ethyl 4-(2,6-difluorophenyl)-1-methylpyrrolidine-3-carboxylate

ethyl 4-(2,6-difluorophenyl)-1-methylpyrrolidine-3-carboxylate (PubChem CID 134162418) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is ethyl 4-(2,6-difluorophenyl)-1-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,6-difluorophenyl)-1-methylpyrrolidine-3-carboxylate
PubChem CID134162418
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Nameethyl 4-(2,6-difluorophenyl)-1-methylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(C)CC1c1c(F)cccc1F
InChIInChI=1S/C14H17F2NO2/c1-3-19-14(18)10-8-17(2)7-9(10)13-11(15)5-4-6-12(13)16/h4-6,9-10H,3,7-8H2,1-2H3
InChIKeyRHRISAPBELDLAJ-UHFFFAOYSA-N
XLogP2.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,6-difluorophenyl)-1-methylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl 4-(2,6-difluorophenyl)-1-methylpyrrolidine-3-carboxylate (CID 134162418) is ethyl 4-(2,6-difluorophenyl)-1-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,6-difluorophenyl)-1-methylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 4-(2,6-difluorophenyl)-1-methylpyrrolidine-3-carboxylate is CCOC(=O)C1CN(C)CC1c1c(F)cccc1F.
What is the InChIKey of ethyl 4-(2,6-difluorophenyl)-1-methylpyrrolidine-3-carboxylate?
The InChIKey is RHRISAPBELDLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-3-19-14(18)10-8-17(2)7-9(10)13-11(15)5-4-6-12(13)16/h4-6,9-10H,3,7-8H2,1-2H3.
What are the key properties of ethyl 4-(2,6-difluorophenyl)-1-methylpyrrolidine-3-carboxylate?
ethyl 4-(2,6-difluorophenyl)-1-methylpyrrolidine-3-carboxylate has a molecular weight of 269.29 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,6-difluorophenyl)-1-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 134162418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).