ethane;methane;1-methylsulfonylpyrrolidine-2-carboxylic acid;pyrrolidine-2-carboxylic acid

C17H40N2O6S — CID 158342506

IUPACethane;methane;1-methylsulfonylpyrrolidine-2-carboxylic acid;pyrrolidine-2-carboxylic acid
SMILESC.C.CC.CC.CS(=O)(=O)N1CCCC1C(=O)O.O=C(O)C1CCCN1
InChIInChI=1S/C6H11NO4S.C5H9NO2.2C2H6.2CH4/c1-12(10,11)7-4-2-3-5(7)6(8)9;7-5(8)4-2-1-3-6-4;2*1-2;;/h5H,2-4H2,1H3,(H,8,9);4,6H,1-3H2,(H,7,8);2*1-2H3;2*1H4
InChIKeyGRIFWMWXTRCFTJ-UHFFFAOYSA-N
MW400.58 g/mol
LogP2.64
Rot. Bonds3

About ethane;methane;1-methylsulfonylpyrrolidine-2-carboxylic acid;pyrrolidine-2-carboxylic acid

ethane;methane;1-methylsulfonylpyrrolidine-2-carboxylic acid;pyrrolidine-2-carboxylic acid (PubChem CID 158342506) has the molecular formula C17H40N2O6S and a molecular weight of 400.58 g/mol. Its IUPAC name is ethane;methane;1-methylsulfonylpyrrolidine-2-carboxylic acid;pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Nameethane;methane;1-methylsulfonylpyrrolidine-2-carboxylic acid;pyrrolidine-2-carboxylic acid
PubChem CID158342506
Molecular FormulaC17H40N2O6S
Molecular Weight400.58 g/mol
Exact Mass400.26
IUPAC Nameethane;methane;1-methylsulfonylpyrrolidine-2-carboxylic acid;pyrrolidine-2-carboxylic acid
SMILESC.C.CC.CC.CS(=O)(=O)N1CCCC1C(=O)O.O=C(O)C1CCCN1
InChIInChI=1S/C6H11NO4S.C5H9NO2.2C2H6.2CH4/c1-12(10,11)7-4-2-3-5(7)6(8)9;7-5(8)4-2-1-3-6-4;2*1-2;;/h5H,2-4H2,1H3,(H,8,9);4,6H,1-3H2,(H,7,8);2*1-2H3;2*1H4
InChIKeyGRIFWMWXTRCFTJ-UHFFFAOYSA-N
XLogP2.64
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.58
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;methane;1-methylsulfonylpyrrolidine-2-carboxylic acid;pyrrolidine-2-carboxylic acid?
The IUPAC name of ethane;methane;1-methylsulfonylpyrrolidine-2-carboxylic acid;pyrrolidine-2-carboxylic acid (CID 158342506) is ethane;methane;1-methylsulfonylpyrrolidine-2-carboxylic acid;pyrrolidine-2-carboxylic acid.
What is the SMILES notation for ethane;methane;1-methylsulfonylpyrrolidine-2-carboxylic acid;pyrrolidine-2-carboxylic acid?
The canonical SMILES for ethane;methane;1-methylsulfonylpyrrolidine-2-carboxylic acid;pyrrolidine-2-carboxylic acid is C.C.CC.CC.CS(=O)(=O)N1CCCC1C(=O)O.O=C(O)C1CCCN1.
What is the InChIKey of ethane;methane;1-methylsulfonylpyrrolidine-2-carboxylic acid;pyrrolidine-2-carboxylic acid?
The InChIKey is GRIFWMWXTRCFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4S.C5H9NO2.2C2H6.2CH4/c1-12(10,11)7-4-2-3-5(7)6(8)9;7-5(8)4-2-1-3-6-4;2*1-2;;/h5H,2-4H2,1H3,(H,8,9);4,6H,1-3H2,(H,7,8);2*1-2H3;2*1H4.
What are the key properties of ethane;methane;1-methylsulfonylpyrrolidine-2-carboxylic acid;pyrrolidine-2-carboxylic acid?
ethane;methane;1-methylsulfonylpyrrolidine-2-carboxylic acid;pyrrolidine-2-carboxylic acid has a molecular weight of 400.58 g/mol, XLogP of 2.64, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;1-methylsulfonylpyrrolidine-2-carboxylic acid;pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 158342506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).