ethyl 3-(3-fluorophenyl)-3-[3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-2-oxopyrrolidin-1-yl]propanoate

C22H30FNO5 — CID 70232712

IUPACethyl 3-(3-fluorophenyl)-3-[3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-2-oxopyrrolidin-1-yl]propanoate
SMILESCCOC(=O)CC(c1cccc(F)c1)N1CCC(CCCC2(C)OCCO2)C1=O
InChIInChI=1S/C22H30FNO5/c1-3-27-20(25)15-19(17-6-4-8-18(23)14-17)24-11-9-16(21(24)26)7-5-10-22(2)28-12-13-29-22/h4,6,8,14,16,19H,3,5,7,9-13,15H2,1-2H3
InChIKeyYSGHZUFJCOJZJN-UHFFFAOYSA-N
MW407.48 g/mol
LogP3.60
Rot. Bonds9

About ethyl 3-(3-fluorophenyl)-3-[3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-2-oxopyrrolidin-1-yl]propanoate

ethyl 3-(3-fluorophenyl)-3-[3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-2-oxopyrrolidin-1-yl]propanoate (PubChem CID 70232712) has the molecular formula C22H30FNO5 and a molecular weight of 407.48 g/mol. Its IUPAC name is ethyl 3-(3-fluorophenyl)-3-[3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-2-oxopyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-(3-fluorophenyl)-3-[3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-2-oxopyrrolidin-1-yl]propanoate
PubChem CID70232712
Molecular FormulaC22H30FNO5
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Nameethyl 3-(3-fluorophenyl)-3-[3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-2-oxopyrrolidin-1-yl]propanoate
SMILESCCOC(=O)CC(c1cccc(F)c1)N1CCC(CCCC2(C)OCCO2)C1=O
InChIInChI=1S/C22H30FNO5/c1-3-27-20(25)15-19(17-6-4-8-18(23)14-17)24-11-9-16(21(24)26)7-5-10-22(2)28-12-13-29-22/h4,6,8,14,16,19H,3,5,7,9-13,15H2,1-2H3
InChIKeyYSGHZUFJCOJZJN-UHFFFAOYSA-N
XLogP3.60
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-fluorophenyl)-3-[3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-2-oxopyrrolidin-1-yl]propanoate?
The IUPAC name of ethyl 3-(3-fluorophenyl)-3-[3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-2-oxopyrrolidin-1-yl]propanoate (CID 70232712) is ethyl 3-(3-fluorophenyl)-3-[3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-2-oxopyrrolidin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-(3-fluorophenyl)-3-[3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-2-oxopyrrolidin-1-yl]propanoate?
The canonical SMILES for ethyl 3-(3-fluorophenyl)-3-[3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-2-oxopyrrolidin-1-yl]propanoate is CCOC(=O)CC(c1cccc(F)c1)N1CCC(CCCC2(C)OCCO2)C1=O.
What is the InChIKey of ethyl 3-(3-fluorophenyl)-3-[3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-2-oxopyrrolidin-1-yl]propanoate?
The InChIKey is YSGHZUFJCOJZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FNO5/c1-3-27-20(25)15-19(17-6-4-8-18(23)14-17)24-11-9-16(21(24)26)7-5-10-22(2)28-12-13-29-22/h4,6,8,14,16,19H,3,5,7,9-13,15H2,1-2H3.
What are the key properties of ethyl 3-(3-fluorophenyl)-3-[3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-2-oxopyrrolidin-1-yl]propanoate?
ethyl 3-(3-fluorophenyl)-3-[3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-2-oxopyrrolidin-1-yl]propanoate has a molecular weight of 407.48 g/mol, XLogP of 3.60, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-fluorophenyl)-3-[3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-2-oxopyrrolidin-1-yl]propanoate is sourced from PubChem (CID 70232712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).