methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methylthiophene-3-carboxylate

C12H14N4O3S — CID 168656979

IUPACmethyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(C)csc1N1CC(CN=[N+]=[N-])CC1=O
InChIInChI=1S/C12H14N4O3S/c1-7-6-20-11(10(7)12(18)19-2)16-5-8(3-9(16)17)4-14-15-13/h6,8H,3-5H2,1-2H3
InChIKeyROOZXVNIPQRHRR-UHFFFAOYSA-N
MW294.34 g/mol
LogP2.51
Rot. Bonds4

About methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methylthiophene-3-carboxylate

methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methylthiophene-3-carboxylate (PubChem CID 168656979) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methylthiophene-3-carboxylate
PubChem CID168656979
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Namemethyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(C)csc1N1CC(CN=[N+]=[N-])CC1=O
InChIInChI=1S/C12H14N4O3S/c1-7-6-20-11(10(7)12(18)19-2)16-5-8(3-9(16)17)4-14-15-13/h6,8H,3-5H2,1-2H3
InChIKeyROOZXVNIPQRHRR-UHFFFAOYSA-N
XLogP2.51
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methylbenzoate
CID 168656653
methyl 1-(3-methoxycarbonyl-4-methylthiophen-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168693950
methyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate
CID 168656324
methyl 4-methyl-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)thiophene-3-carboxylate
CID 168717961
methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-chlorobenzoate
CID 168656288
methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate
CID 168656279
methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate
CID 168657056
methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate
CID 168656305
methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-bromopyridine-4-carboxylate
CID 168656337
methyl 6-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-3-carboxylate
CID 168656334
methyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate
CID 168656329
4-(azidomethyl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 168656715

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methylthiophene-3-carboxylate (CID 168656979) is methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methylthiophene-3-carboxylate is COC(=O)c1c(C)csc1N1CC(CN=[N+]=[N-])CC1=O.
What is the InChIKey of methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methylthiophene-3-carboxylate?
The InChIKey is ROOZXVNIPQRHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-7-6-20-11(10(7)12(18)19-2)16-5-8(3-9(16)17)4-14-15-13/h6,8H,3-5H2,1-2H3.
What are the key properties of methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methylthiophene-3-carboxylate?
methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methylthiophene-3-carboxylate has a molecular weight of 294.34 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 168656979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).