ethyl (3R)-1-methylsulfonyl-3-propan-2-ylpyrrolidine-3-carboxylate

C11H21NO4S — CID 124626361

IUPACethyl (3R)-1-methylsulfonyl-3-propan-2-ylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(C(C)C)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C11H21NO4S/c1-5-16-10(13)11(9(2)3)6-7-12(8-11)17(4,14)15/h9H,5-8H2,1-4H3/t11-/m0/s1
InChIKeyUWZFMKVCQWFLTI-NSHDSACASA-N
MW263.36 g/mol
LogP0.86
Rot. Bonds4

About ethyl (3R)-1-methylsulfonyl-3-propan-2-ylpyrrolidine-3-carboxylate

ethyl (3R)-1-methylsulfonyl-3-propan-2-ylpyrrolidine-3-carboxylate (PubChem CID 124626361) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is ethyl (3R)-1-methylsulfonyl-3-propan-2-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-methylsulfonyl-3-propan-2-ylpyrrolidine-3-carboxylate
PubChem CID124626361
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Nameethyl (3R)-1-methylsulfonyl-3-propan-2-ylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(C(C)C)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C11H21NO4S/c1-5-16-10(13)11(9(2)3)6-7-12(8-11)17(4,14)15/h9H,5-8H2,1-4H3/t11-/m0/s1
InChIKeyUWZFMKVCQWFLTI-NSHDSACASA-N
XLogP0.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-methylsulfonyl-3-propan-2-ylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-methylsulfonyl-3-propan-2-ylpyrrolidine-3-carboxylate (CID 124626361) is ethyl (3R)-1-methylsulfonyl-3-propan-2-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-methylsulfonyl-3-propan-2-ylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-methylsulfonyl-3-propan-2-ylpyrrolidine-3-carboxylate is CCOC(=O)[C@@]1(C(C)C)CCN(S(C)(=O)=O)C1.
What is the InChIKey of ethyl (3R)-1-methylsulfonyl-3-propan-2-ylpyrrolidine-3-carboxylate?
The InChIKey is UWZFMKVCQWFLTI-NSHDSACASA-N. The full InChI is InChI=1S/C11H21NO4S/c1-5-16-10(13)11(9(2)3)6-7-12(8-11)17(4,14)15/h9H,5-8H2,1-4H3/t11-/m0/s1.
What are the key properties of ethyl (3R)-1-methylsulfonyl-3-propan-2-ylpyrrolidine-3-carboxylate?
ethyl (3R)-1-methylsulfonyl-3-propan-2-ylpyrrolidine-3-carboxylate has a molecular weight of 263.36 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-methylsulfonyl-3-propan-2-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 124626361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).