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

C11H12N4O3S — CID 168656324

IUPACmethyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1N1CC(CN=[N+]=[N-])CC1=O
InChIInChI=1S/C11H12N4O3S/c1-18-11(17)10-8(2-3-19-10)15-6-7(4-9(15)16)5-13-14-12/h2-3,7H,4-6H2,1H3
InChIKeyYXRFKWUMYPRSSV-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.20
Rot. Bonds4

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

methyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate (PubChem CID 168656324) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is methyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate
PubChem CID168656324
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Namemethyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1N1CC(CN=[N+]=[N-])CC1=O
InChIInChI=1S/C11H12N4O3S/c1-18-11(17)10-8(2-3-19-10)15-6-7(4-9(15)16)5-13-14-12/h2-3,7H,4-6H2,1H3
InChIKeyYXRFKWUMYPRSSV-UHFFFAOYSA-N
XLogP2.20
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.20
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 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate
CID 168656279
methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methylbenzoate
CID 168656653
methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-chlorobenzoate
CID 168656288
methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate
CID 168656305
methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methylthiophene-3-carboxylate
CID 168656979
methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-bromopyridine-4-carboxylate
CID 168656337
4-(azidomethyl)-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 168656468
methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-(methylamino)pyridine-3-carboxylate
CID 168656250
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzonitrile
CID 168656424
methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate
CID 168657056
4-(azidomethyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 168656777
ethyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromobenzoate
CID 168656094

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate (CID 168656324) is methyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate is COC(=O)c1sccc1N1CC(CN=[N+]=[N-])CC1=O.
What is the InChIKey of methyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate?
The InChIKey is YXRFKWUMYPRSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-18-11(17)10-8(2-3-19-10)15-6-7(4-9(15)16)5-13-14-12/h2-3,7H,4-6H2,1H3.
What are the key properties of methyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate?
methyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate has a molecular weight of 280.31 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate is sourced from PubChem (CID 168656324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).