2-ethyl-1-(3-methoxypropylsulfonyl)pyrrolidine-2-carboxylic acid

C11H21NO5S — CID 83075904

IUPAC2-ethyl-1-(3-methoxypropylsulfonyl)pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1S(=O)(=O)CCCOC
InChIInChI=1S/C11H21NO5S/c1-3-11(10(13)14)6-4-7-12(11)18(15,16)9-5-8-17-2/h3-9H2,1-2H3,(H,13,14)
InChIKeyMQWXRLUSIOJMTQ-UHFFFAOYSA-N
MW279.36 g/mol
LogP0.68
Rot. Bonds7

About 2-ethyl-1-(3-methoxypropylsulfonyl)pyrrolidine-2-carboxylic acid

2-ethyl-1-(3-methoxypropylsulfonyl)pyrrolidine-2-carboxylic acid (PubChem CID 83075904) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-ethyl-1-(3-methoxypropylsulfonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-(3-methoxypropylsulfonyl)pyrrolidine-2-carboxylic acid
PubChem CID83075904
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Name2-ethyl-1-(3-methoxypropylsulfonyl)pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1S(=O)(=O)CCCOC
InChIInChI=1S/C11H21NO5S/c1-3-11(10(13)14)6-4-7-12(11)18(15,16)9-5-8-17-2/h3-9H2,1-2H3,(H,13,14)
InChIKeyMQWXRLUSIOJMTQ-UHFFFAOYSA-N
XLogP0.68
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid
CID 83075818
2-ethyl-1-prop-2-enylsulfonylpyrrolidine-2-carboxylic acid
CID 83076062
1-(cyanomethylsulfonyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83075193
1-(3-methoxy-3-oxopropyl)sulfonyl-2-propylpyrrolidine-2-carboxylic acid
CID 106977482
1-(3,3-dimethylbutylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977421
1-(2-propan-2-yloxyethylsulfonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977462
2-ethyl-1-[2-(3-methoxypropylamino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 83080375
2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 83059060
1-[cyclopropyl(2-methoxyethyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83071063
3-ethyl-1-(2-methoxyethylsulfonyl)piperidine-3-carboxylic acid
CID 63136190
(3R)-1-butylsulfonyl-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97112561
1-(4-bromophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83075489

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(3-methoxypropylsulfonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-(3-methoxypropylsulfonyl)pyrrolidine-2-carboxylic acid (CID 83075904) is 2-ethyl-1-(3-methoxypropylsulfonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-(3-methoxypropylsulfonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-(3-methoxypropylsulfonyl)pyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1S(=O)(=O)CCCOC.
What is the InChIKey of 2-ethyl-1-(3-methoxypropylsulfonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is MQWXRLUSIOJMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5S/c1-3-11(10(13)14)6-4-7-12(11)18(15,16)9-5-8-17-2/h3-9H2,1-2H3,(H,13,14).
What are the key properties of 2-ethyl-1-(3-methoxypropylsulfonyl)pyrrolidine-2-carboxylic acid?
2-ethyl-1-(3-methoxypropylsulfonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 279.36 g/mol, XLogP of 0.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(3-methoxypropylsulfonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83075904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).