methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate

C13H18N2O3S — CID 168659364

IUPACmethyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(N2CC(CN)CC2=O)s1
InChIInChI=1S/C13H18N2O3S/c1-3-9-5-10(13(17)18-2)12(19-9)15-7-8(6-14)4-11(15)16/h5,8H,3-4,6-7,14H2,1-2H3
InChIKeyQDGOANRBIHDUCR-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.41
Rot. Bonds4

About methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate

methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate (PubChem CID 168659364) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate
PubChem CID168659364
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Namemethyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(N2CC(CN)CC2=O)s1
InChIInChI=1S/C13H18N2O3S/c1-3-9-5-10(13(17)18-2)12(19-9)15-7-8(6-14)4-11(15)16/h5,8H,3-4,6-7,14H2,1-2H3
InChIKeyQDGOANRBIHDUCR-UHFFFAOYSA-N
XLogP1.41
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-5-ethylthiophene-3-carboxylate
CID 168687546
methyl 5-ethyl-2-(4-hydroxy-2-oxopyrrolidin-1-yl)thiophene-3-carboxylate
CID 168702068
ethyl 2-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate
CID 168672878
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-chlorobenzoate
CID 168659485
methyl 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-ethylthiophene-3-carboxylate
CID 23309923
methyl 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 83725126
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoate
CID 168659522
ethyl 5-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate
CID 168669843
ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate
CID 168507166
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-nitrobenzoate
CID 168659494
methyl 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylthiophene-3-carboxylate
CID 168501277
methyl 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrazole-5-carboxylate
CID 168659533

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate (CID 168659364) is methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate is CCc1cc(C(=O)OC)c(N2CC(CN)CC2=O)s1.
What is the InChIKey of methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate?
The InChIKey is QDGOANRBIHDUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-3-9-5-10(13(17)18-2)12(19-9)15-7-8(6-14)4-11(15)16/h5,8H,3-4,6-7,14H2,1-2H3.
What are the key properties of methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate?
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate has a molecular weight of 282.36 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 168659364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).