ethyl (2S,3R)-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-3-carboxylate

C15H22N2O4S — CID 59479423

IUPACethyl (2S,3R)-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCN[C@@H]1c1ncccc1S(=O)(=O)C(C)C
InChIInChI=1S/C15H22N2O4S/c1-4-21-15(18)11-7-9-17-13(11)14-12(6-5-8-16-14)22(19,20)10(2)3/h5-6,8,10-11,13,17H,4,7,9H2,1-3H3/t11-,13+/m1/s1
InChIKeySZXFHFYFDKLUKU-YPMHNXCESA-N
MW326.42 g/mol
LogP1.48
Rot. Bonds5

About ethyl (2S,3R)-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-3-carboxylate

ethyl (2S,3R)-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-3-carboxylate (PubChem CID 59479423) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is ethyl (2S,3R)-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-3-carboxylate
PubChem CID59479423
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Nameethyl (2S,3R)-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCN[C@@H]1c1ncccc1S(=O)(=O)C(C)C
InChIInChI=1S/C15H22N2O4S/c1-4-21-15(18)11-7-9-17-13(11)14-12(6-5-8-16-14)22(19,20)10(2)3/h5-6,8,10-11,13,17H,4,7,9H2,1-3H3/t11-,13+/m1/s1
InChIKeySZXFHFYFDKLUKU-YPMHNXCESA-N
XLogP1.48
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (2S,3R)-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-3-carboxylate (CID 59479423) is ethyl (2S,3R)-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (2S,3R)-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1CCN[C@@H]1c1ncccc1S(=O)(=O)C(C)C.
What is the InChIKey of ethyl (2S,3R)-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-3-carboxylate?
The InChIKey is SZXFHFYFDKLUKU-YPMHNXCESA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-4-21-15(18)11-7-9-17-13(11)14-12(6-5-8-16-14)22(19,20)10(2)3/h5-6,8,10-11,13,17H,4,7,9H2,1-3H3/t11-,13+/m1/s1.
What are the key properties of ethyl (2S,3R)-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-3-carboxylate?
ethyl (2S,3R)-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-3-carboxylate has a molecular weight of 326.42 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 59479423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).