methyl 4-[[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]methyl]-1H-pyrrole-2-carboxylate

C18H20FN3O3 — CID 84593968

IUPACmethyl 4-[[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(CN(C)C2CCN(c3ccccc3F)C2=O)c[nH]1
InChIInChI=1S/C18H20FN3O3/c1-21(11-12-9-14(20-10-12)18(24)25-2)16-7-8-22(17(16)23)15-6-4-3-5-13(15)19/h3-6,9-10,16,20H,7-8,11H2,1-2H3
InChIKeySOCQUQBMVCXGIK-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.18
Rot. Bonds5

About methyl 4-[[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]methyl]-1H-pyrrole-2-carboxylate

methyl 4-[[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 84593968) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is methyl 4-[[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]methyl]-1H-pyrrole-2-carboxylate
PubChem CID84593968
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Namemethyl 4-[[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(CN(C)C2CCN(c3ccccc3F)C2=O)c[nH]1
InChIInChI=1S/C18H20FN3O3/c1-21(11-12-9-14(20-10-12)18(24)25-2)16-7-8-22(17(16)23)15-6-4-3-5-13(15)19/h3-6,9-10,16,20H,7-8,11H2,1-2H3
InChIKeySOCQUQBMVCXGIK-UHFFFAOYSA-N
XLogP2.18
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]methyl]-1H-pyrrole-2-carboxylate (CID 84593968) is methyl 4-[[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(CN(C)C2CCN(c3ccccc3F)C2=O)c[nH]1.
What is the InChIKey of methyl 4-[[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is SOCQUQBMVCXGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-21(11-12-9-14(20-10-12)18(24)25-2)16-7-8-22(17(16)23)15-6-4-3-5-13(15)19/h3-6,9-10,16,20H,7-8,11H2,1-2H3.
What are the key properties of methyl 4-[[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]methyl]-1H-pyrrole-2-carboxylate?
methyl 4-[[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 345.37 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 84593968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).