methyl (2S,4S)-1-[(E)-2-methylbut-2-enyl]-4-[(3-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxylate

C17H24N2O3S — CID 126462195

IUPACmethyl (2S,4S)-1-[(E)-2-methylbut-2-enyl]-4-[(3-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxylate
SMILESC/C=C(\C)CN1C[C@@H](NC(=O)c2sccc2C)C[C@H]1C(=O)OC
InChIInChI=1S/C17H24N2O3S/c1-5-11(2)9-19-10-13(8-14(19)17(21)22-4)18-16(20)15-12(3)6-7-23-15/h5-7,13-14H,8-10H2,1-4H3,(H,18,20)/b11-5+/t13-,14-/m0/s1
InChIKeyXZVXAJTWFMTZHS-ZKZSOYRCSA-N
MW336.46 g/mol
LogP2.37
Rot. Bonds5

About methyl (2S,4S)-1-[(E)-2-methylbut-2-enyl]-4-[(3-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxylate

methyl (2S,4S)-1-[(E)-2-methylbut-2-enyl]-4-[(3-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxylate (PubChem CID 126462195) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is methyl (2S,4S)-1-[(E)-2-methylbut-2-enyl]-4-[(3-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-[(E)-2-methylbut-2-enyl]-4-[(3-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxylate
PubChem CID126462195
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Namemethyl (2S,4S)-1-[(E)-2-methylbut-2-enyl]-4-[(3-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxylate
SMILESC/C=C(\C)CN1C[C@@H](NC(=O)c2sccc2C)C[C@H]1C(=O)OC
InChIInChI=1S/C17H24N2O3S/c1-5-11(2)9-19-10-13(8-14(19)17(21)22-4)18-16(20)15-12(3)6-7-23-15/h5-7,13-14H,8-10H2,1-4H3,(H,18,20)/b11-5+/t13-,14-/m0/s1
InChIKeyXZVXAJTWFMTZHS-ZKZSOYRCSA-N
XLogP2.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-[(E)-2-methylbut-2-enyl]-4-[(3-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-[(E)-2-methylbut-2-enyl]-4-[(3-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxylate (CID 126462195) is methyl (2S,4S)-1-[(E)-2-methylbut-2-enyl]-4-[(3-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-[(E)-2-methylbut-2-enyl]-4-[(3-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-[(E)-2-methylbut-2-enyl]-4-[(3-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxylate is C/C=C(\C)CN1C[C@@H](NC(=O)c2sccc2C)C[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S,4S)-1-[(E)-2-methylbut-2-enyl]-4-[(3-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxylate?
The InChIKey is XZVXAJTWFMTZHS-ZKZSOYRCSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-5-11(2)9-19-10-13(8-14(19)17(21)22-4)18-16(20)15-12(3)6-7-23-15/h5-7,13-14H,8-10H2,1-4H3,(H,18,20)/b11-5+/t13-,14-/m0/s1.
What are the key properties of methyl (2S,4S)-1-[(E)-2-methylbut-2-enyl]-4-[(3-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxylate?
methyl (2S,4S)-1-[(E)-2-methylbut-2-enyl]-4-[(3-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxylate has a molecular weight of 336.46 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-[(E)-2-methylbut-2-enyl]-4-[(3-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 126462195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).