1-(1,1-dioxo-2,3-dihydrothiophen-4-yl)pyrrolidine-2-carboxylic acid

C9H13NO4S — CID 82038305

IUPAC1-(1,1-dioxo-2,3-dihydrothiophen-4-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C1=CS(=O)(=O)CC1
InChIInChI=1S/C9H13NO4S/c11-9(12)8-2-1-4-10(8)7-3-5-15(13,14)6-7/h6,8H,1-5H2,(H,11,12)
InChIKeyPKNPWTVILQKRJW-UHFFFAOYSA-N
MW231.27 g/mol
LogP0.20
Rot. Bonds2

About 1-(1,1-dioxo-2,3-dihydrothiophen-4-yl)pyrrolidine-2-carboxylic acid

1-(1,1-dioxo-2,3-dihydrothiophen-4-yl)pyrrolidine-2-carboxylic acid (PubChem CID 82038305) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is 1-(1,1-dioxo-2,3-dihydrothiophen-4-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxo-2,3-dihydrothiophen-4-yl)pyrrolidine-2-carboxylic acid
PubChem CID82038305
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name1-(1,1-dioxo-2,3-dihydrothiophen-4-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C1=CS(=O)(=O)CC1
InChIInChI=1S/C9H13NO4S/c11-9(12)8-2-1-4-10(8)7-3-5-15(13,14)6-7/h6,8H,1-5H2,(H,11,12)
InChIKeyPKNPWTVILQKRJW-UHFFFAOYSA-N
XLogP0.20
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(4-methylphenyl)pyrrolidine-2-carboxylic acid
CID 131562941
1-(2,3,4,5-tetrahydropyridin-6-yl)pyrrolidine-2-carboxylic acid
CID 14980464
1-(2-methylpyrimidin-5-yl)pyrrolidine-2-carboxylic acid
CID 112709125
(2S)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 122059652
(2R)-1-(5-bromo-6-methyl-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 120965105
(2R)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid
CID 118058322
1-[4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-2-carboxylic acid
CID 43455233
1-(5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid
CID 61147514
(2S)-1-hydroxypyrrolidine-2-carboxylic acid;hydrate
CID 156642898
azane;1-hydroxypyrrolidine-2-carboxylic acid
CID 138563399
CID 175713287
CID 175713287
(2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 90114938

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-2,3-dihydrothiophen-4-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(1,1-dioxo-2,3-dihydrothiophen-4-yl)pyrrolidine-2-carboxylic acid (CID 82038305) is 1-(1,1-dioxo-2,3-dihydrothiophen-4-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxo-2,3-dihydrothiophen-4-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxo-2,3-dihydrothiophen-4-yl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C1=CS(=O)(=O)CC1.
What is the InChIKey of 1-(1,1-dioxo-2,3-dihydrothiophen-4-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is PKNPWTVILQKRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c11-9(12)8-2-1-4-10(8)7-3-5-15(13,14)6-7/h6,8H,1-5H2,(H,11,12).
What are the key properties of 1-(1,1-dioxo-2,3-dihydrothiophen-4-yl)pyrrolidine-2-carboxylic acid?
1-(1,1-dioxo-2,3-dihydrothiophen-4-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 231.27 g/mol, XLogP of 0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-2,3-dihydrothiophen-4-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 82038305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).