[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

C19H25ClN2O7S — CID 15945120

IUPAC[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)CCCNC(=O)COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H25ClN2O7S/c1-2-28-18(24)6-3-11-21-17(23)13-29-19(25)16-5-4-12-22(16)30(26,27)15-9-7-14(20)8-10-15/h7-10,16H,2-6,11-13H2,1H3,(H,21,23)/t16-/m0/s1
InChIKeyORUANKNAQRVAIV-INIZCTEOSA-N
MW460.94 g/mol
LogP1.50
Rot. Bonds10

About [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 15945120) has the molecular formula C19H25ClN2O7S and a molecular weight of 460.94 g/mol. Its IUPAC name is [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID15945120
Molecular FormulaC19H25ClN2O7S
Molecular Weight460.94 g/mol
Exact Mass460.11
IUPAC Name[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)CCCNC(=O)COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H25ClN2O7S/c1-2-28-18(24)6-3-11-21-17(23)13-29-19(25)16-5-4-12-22(16)30(26,27)15-9-7-14(20)8-10-15/h7-10,16H,2-6,11-13H2,1H3,(H,21,23)/t16-/m0/s1
InChIKeyORUANKNAQRVAIV-INIZCTEOSA-N
XLogP1.50
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 15945120) is [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is CCOC(=O)CCCNC(=O)COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is ORUANKNAQRVAIV-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25ClN2O7S/c1-2-28-18(24)6-3-11-21-17(23)13-29-19(25)16-5-4-12-22(16)30(26,27)15-9-7-14(20)8-10-15/h7-10,16H,2-6,11-13H2,1H3,(H,21,23)/t16-/m0/s1.
What are the key properties of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 460.94 g/mol, XLogP of 1.50, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 15945120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).