1-(2,5-difluorophenyl)ethyl 1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxylate

C17H19F2NO3 — CID 71889718

IUPAC1-(2,5-difluorophenyl)ethyl 1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC(OC(=O)C1CC(=O)N(CC2CC2)C1)c1cc(F)ccc1F
InChIInChI=1S/C17H19F2NO3/c1-10(14-7-13(18)4-5-15(14)19)23-17(22)12-6-16(21)20(9-12)8-11-2-3-11/h4-5,7,10-12H,2-3,6,8-9H2,1H3
InChIKeyVTXXMLJYMKYNGH-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.83
Rot. Bonds5

About 1-(2,5-difluorophenyl)ethyl 1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxylate

1-(2,5-difluorophenyl)ethyl 1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 71889718) has the molecular formula C17H19F2NO3 and a molecular weight of 323.34 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)ethyl 1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)ethyl 1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID71889718
Molecular FormulaC17H19F2NO3
Molecular Weight323.34 g/mol
Exact Mass323.13
IUPAC Name1-(2,5-difluorophenyl)ethyl 1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC(OC(=O)C1CC(=O)N(CC2CC2)C1)c1cc(F)ccc1F
InChIInChI=1S/C17H19F2NO3/c1-10(14-7-13(18)4-5-15(14)19)23-17(22)12-6-16(21)20(9-12)8-11-2-3-11/h4-5,7,10-12H,2-3,6,8-9H2,1H3
InChIKeyVTXXMLJYMKYNGH-UHFFFAOYSA-N
XLogP2.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)ethyl 1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of 1-(2,5-difluorophenyl)ethyl 1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxylate (CID 71889718) is 1-(2,5-difluorophenyl)ethyl 1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for 1-(2,5-difluorophenyl)ethyl 1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for 1-(2,5-difluorophenyl)ethyl 1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxylate is CC(OC(=O)C1CC(=O)N(CC2CC2)C1)c1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)ethyl 1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is VTXXMLJYMKYNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO3/c1-10(14-7-13(18)4-5-15(14)19)23-17(22)12-6-16(21)20(9-12)8-11-2-3-11/h4-5,7,10-12H,2-3,6,8-9H2,1H3.
What are the key properties of 1-(2,5-difluorophenyl)ethyl 1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxylate?
1-(2,5-difluorophenyl)ethyl 1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 323.34 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)ethyl 1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 71889718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).