methyl 4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzoate;2,2,2-trifluoroacetic acid

C15H17F3N2O5 — CID 68581898

IUPACmethyl 4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1ccc(N2CC(N)CC2=O)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C13H16N2O3.C2HF3O2/c1-8-5-10(3-4-11(8)13(17)18-2)15-7-9(14)6-12(15)16;3-2(4,5)1(6)7/h3-5,9H,6-7,14H2,1-2H3;(H,6,7)
InChIKeyCVKPBXWQYIRFQV-UHFFFAOYSA-N
MW362.30 g/mol
LogP1.48
Rot. Bonds2

About methyl 4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzoate;2,2,2-trifluoroacetic acid

methyl 4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzoate;2,2,2-trifluoroacetic acid (PubChem CID 68581898) has the molecular formula C15H17F3N2O5 and a molecular weight of 362.30 g/mol. Its IUPAC name is methyl 4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzoate;2,2,2-trifluoroacetic acid
PubChem CID68581898
Molecular FormulaC15H17F3N2O5
Molecular Weight362.30 g/mol
Exact Mass362.11
IUPAC Namemethyl 4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1ccc(N2CC(N)CC2=O)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C13H16N2O3.C2HF3O2/c1-8-5-10(3-4-11(8)13(17)18-2)15-7-9(14)6-12(15)16;3-2(4,5)1(6)7/h3-5,9H,6-7,14H2,1-2H3;(H,6,7)
InChIKeyCVKPBXWQYIRFQV-UHFFFAOYSA-N
XLogP1.48
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzoate;2,2,2-trifluoroacetic acid (CID 68581898) is methyl 4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzoate;2,2,2-trifluoroacetic acid is COC(=O)c1ccc(N2CC(N)CC2=O)cc1C.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzoate;2,2,2-trifluoroacetic acid?
The InChIKey is CVKPBXWQYIRFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3.C2HF3O2/c1-8-5-10(3-4-11(8)13(17)18-2)15-7-9(14)6-12(15)16;3-2(4,5)1(6)7/h3-5,9H,6-7,14H2,1-2H3;(H,6,7).
What are the key properties of methyl 4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzoate;2,2,2-trifluoroacetic acid?
methyl 4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzoate;2,2,2-trifluoroacetic acid has a molecular weight of 362.30 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68581898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).