[(2S,3R)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidin-3-yl]methyl 4-cyano-1-methylpyrrole-2-carboxylate

C17H17N3O3S — CID 97222380

IUPAC[(2S,3R)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidin-3-yl]methyl 4-cyano-1-methylpyrrole-2-carboxylate
SMILESCN1C(=O)C[C@@H](COC(=O)c2cc(C#N)cn2C)[C@H]1c1cccs1
InChIInChI=1S/C17H17N3O3S/c1-19-9-11(8-18)6-13(19)17(22)23-10-12-7-15(21)20(2)16(12)14-4-3-5-24-14/h3-6,9,12,16H,7,10H2,1-2H3/t12-,16-/m0/s1
InChIKeySRCSFBXBTDSQRU-LRDDRELGSA-N
MW343.41 g/mol
LogP2.33
Rot. Bonds4

About [(2S,3R)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidin-3-yl]methyl 4-cyano-1-methylpyrrole-2-carboxylate

[(2S,3R)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidin-3-yl]methyl 4-cyano-1-methylpyrrole-2-carboxylate (PubChem CID 97222380) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is [(2S,3R)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidin-3-yl]methyl 4-cyano-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2S,3R)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidin-3-yl]methyl 4-cyano-1-methylpyrrole-2-carboxylate
PubChem CID97222380
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name[(2S,3R)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidin-3-yl]methyl 4-cyano-1-methylpyrrole-2-carboxylate
SMILESCN1C(=O)C[C@@H](COC(=O)c2cc(C#N)cn2C)[C@H]1c1cccs1
InChIInChI=1S/C17H17N3O3S/c1-19-9-11(8-18)6-13(19)17(22)23-10-12-7-15(21)20(2)16(12)14-4-3-5-24-14/h3-6,9,12,16H,7,10H2,1-2H3/t12-,16-/m0/s1
InChIKeySRCSFBXBTDSQRU-LRDDRELGSA-N
XLogP2.33
TPSA75.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidin-3-yl]methyl 4-cyano-1-methylpyrrole-2-carboxylate?
The IUPAC name of [(2S,3R)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidin-3-yl]methyl 4-cyano-1-methylpyrrole-2-carboxylate (CID 97222380) is [(2S,3R)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidin-3-yl]methyl 4-cyano-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [(2S,3R)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidin-3-yl]methyl 4-cyano-1-methylpyrrole-2-carboxylate?
The canonical SMILES for [(2S,3R)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidin-3-yl]methyl 4-cyano-1-methylpyrrole-2-carboxylate is CN1C(=O)C[C@@H](COC(=O)c2cc(C#N)cn2C)[C@H]1c1cccs1.
What is the InChIKey of [(2S,3R)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidin-3-yl]methyl 4-cyano-1-methylpyrrole-2-carboxylate?
The InChIKey is SRCSFBXBTDSQRU-LRDDRELGSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-19-9-11(8-18)6-13(19)17(22)23-10-12-7-15(21)20(2)16(12)14-4-3-5-24-14/h3-6,9,12,16H,7,10H2,1-2H3/t12-,16-/m0/s1.
What are the key properties of [(2S,3R)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidin-3-yl]methyl 4-cyano-1-methylpyrrole-2-carboxylate?
[(2S,3R)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidin-3-yl]methyl 4-cyano-1-methylpyrrole-2-carboxylate has a molecular weight of 343.41 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidin-3-yl]methyl 4-cyano-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 97222380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).