(2-oxo-2-propan-2-yloxyethyl) (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C17H23NO6S — CID 41447398

IUPAC(2-oxo-2-propan-2-yloxyethyl) (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCC(=O)OC(C)C)cc1
InChIInChI=1S/C17H23NO6S/c1-12(2)24-16(19)11-23-17(20)15-5-4-10-18(15)25(21,22)14-8-6-13(3)7-9-14/h6-9,12,15H,4-5,10-11H2,1-3H3/t15-/m0/s1
InChIKeyMQBILPYSEVZUKL-HNNXBMFYSA-N
MW369.44 g/mol
LogP1.64
Rot. Bonds6

About (2-oxo-2-propan-2-yloxyethyl) (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

(2-oxo-2-propan-2-yloxyethyl) (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 41447398) has the molecular formula C17H23NO6S and a molecular weight of 369.44 g/mol. Its IUPAC name is (2-oxo-2-propan-2-yloxyethyl) (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-propan-2-yloxyethyl) (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID41447398
Molecular FormulaC17H23NO6S
Molecular Weight369.44 g/mol
Exact Mass369.12
IUPAC Name(2-oxo-2-propan-2-yloxyethyl) (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCC(=O)OC(C)C)cc1
InChIInChI=1S/C17H23NO6S/c1-12(2)24-16(19)11-23-17(20)15-5-4-10-18(15)25(21,22)14-8-6-13(3)7-9-14/h6-9,12,15H,4-5,10-11H2,1-3H3/t15-/m0/s1
InChIKeyMQBILPYSEVZUKL-HNNXBMFYSA-N
XLogP1.64
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-propan-2-yloxyethyl) (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of (2-oxo-2-propan-2-yloxyethyl) (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 41447398) is (2-oxo-2-propan-2-yloxyethyl) (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for (2-oxo-2-propan-2-yloxyethyl) (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for (2-oxo-2-propan-2-yloxyethyl) (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCC(=O)OC(C)C)cc1.
What is the InChIKey of (2-oxo-2-propan-2-yloxyethyl) (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is MQBILPYSEVZUKL-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23NO6S/c1-12(2)24-16(19)11-23-17(20)15-5-4-10-18(15)25(21,22)14-8-6-13(3)7-9-14/h6-9,12,15H,4-5,10-11H2,1-3H3/t15-/m0/s1.
What are the key properties of (2-oxo-2-propan-2-yloxyethyl) (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
(2-oxo-2-propan-2-yloxyethyl) (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 369.44 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-propan-2-yloxyethyl) (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 41447398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).