butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate

C16H23ClN2O6S2 — CID 91192672

IUPACbutyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1C[C@H](NC(=O)c2ccc(Cl)s2)C[C@H]1COS(C)(=O)=O
InChIInChI=1S/C16H23ClN2O6S2/c1-3-4-7-24-16(21)19-9-11(8-12(19)10-25-27(2,22)23)18-15(20)13-5-6-14(17)26-13/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,18,20)/t11-,12+/m1/s1
InChIKeyYZNNLQMMUDRLDI-NEPJUHHUSA-N
MW438.96 g/mol
LogP2.49
Rot. Bonds8

About butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate

butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 91192672) has the molecular formula C16H23ClN2O6S2 and a molecular weight of 438.96 g/mol. Its IUPAC name is butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
PubChem CID91192672
Molecular FormulaC16H23ClN2O6S2
Molecular Weight438.96 g/mol
Exact Mass438.07
IUPAC Namebutyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1C[C@H](NC(=O)c2ccc(Cl)s2)C[C@H]1COS(C)(=O)=O
InChIInChI=1S/C16H23ClN2O6S2/c1-3-4-7-24-16(21)19-9-11(8-12(19)10-25-27(2,22)23)18-15(20)13-5-6-14(17)26-13/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,18,20)/t11-,12+/m1/s1
InChIKeyYZNNLQMMUDRLDI-NEPJUHHUSA-N
XLogP2.49
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate (CID 91192672) is butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate is CCCCOC(=O)N1C[C@H](NC(=O)c2ccc(Cl)s2)C[C@H]1COS(C)(=O)=O.
What is the InChIKey of butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is YZNNLQMMUDRLDI-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H23ClN2O6S2/c1-3-4-7-24-16(21)19-9-11(8-12(19)10-25-27(2,22)23)18-15(20)13-5-6-14(17)26-13/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,18,20)/t11-,12+/m1/s1.
What are the key properties of butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate?
butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 438.96 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 91192672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).