1-(2-methoxyethylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid

C9H17NO5S — CID 104937263

IUPAC1-(2-methoxyethylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid
SMILESCOCCS(=O)(=O)N1CCC(C)C1C(=O)O
InChIInChI=1S/C9H17NO5S/c1-7-3-4-10(8(7)9(11)12)16(13,14)6-5-15-2/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyBWBIQBVYOSDDAW-UHFFFAOYSA-N
MW251.30 g/mol
LogP-0.24
Rot. Bonds5

About 1-(2-methoxyethylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid

1-(2-methoxyethylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 104937263) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is 1-(2-methoxyethylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-methoxyethylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid
PubChem CID104937263
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Name1-(2-methoxyethylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid
SMILESCOCCS(=O)(=O)N1CCC(C)C1C(=O)O
InChIInChI=1S/C9H17NO5S/c1-7-3-4-10(8(7)9(11)12)16(13,14)6-5-15-2/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyBWBIQBVYOSDDAW-UHFFFAOYSA-N
XLogP-0.24
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-methoxyethylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid (CID 104937263) is 1-(2-methoxyethylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-methoxyethylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-methoxyethylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid is COCCS(=O)(=O)N1CCC(C)C1C(=O)O.
What is the InChIKey of 1-(2-methoxyethylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is BWBIQBVYOSDDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-7-3-4-10(8(7)9(11)12)16(13,14)6-5-15-2/h7-8H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 1-(2-methoxyethylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid?
1-(2-methoxyethylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 251.30 g/mol, XLogP of -0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 104937263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).