cis-(1R,2S)-2-[(2R)-2-thiophen-3-ylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid

C13H15NO3S — CID 124675357

IUPACcis-(1R,2S)-2-[(2R)-2-thiophen-3-ylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]1C(=O)N1CCC[C@@H]1c1ccsc1
InChIInChI=1S/C13H15NO3S/c15-12(9-6-10(9)13(16)17)14-4-1-2-11(14)8-3-5-18-7-8/h3,5,7,9-11H,1-2,4,6H2,(H,16,17)/t9-,10+,11+/m0/s1
InChIKeyVEIPYOZXUOEGAZ-HBNTYKKESA-N
MW265.33 g/mol
LogP2.13
Rot. Bonds3

About cis-(1R,2S)-2-[(2R)-2-thiophen-3-ylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[(2R)-2-thiophen-3-ylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 124675357) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(2R)-2-thiophen-3-ylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(2R)-2-thiophen-3-ylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID124675357
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Namecis-(1R,2S)-2-[(2R)-2-thiophen-3-ylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]1C(=O)N1CCC[C@@H]1c1ccsc1
InChIInChI=1S/C13H15NO3S/c15-12(9-6-10(9)13(16)17)14-4-1-2-11(14)8-3-5-18-7-8/h3,5,7,9-11H,1-2,4,6H2,(H,16,17)/t9-,10+,11+/m0/s1
InChIKeyVEIPYOZXUOEGAZ-HBNTYKKESA-N
XLogP2.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopropyl-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 94117667
phenyl-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 60770024
[(1R,2S)-2-(furan-2-yl)cyclopropyl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 95588049
[2-(furan-2-yl)cyclopropyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 56820515
5-[(2R)-2-thiophen-3-ylpyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 124701017
2,2-dimethyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)propan-1-one
CID 64591656
(4-bromophenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 42961741
1-(2-thiophen-3-ylpiperidin-1-yl)ethanone
CID 102544384
(5S)-5-[(2S)-2-thiophen-3-ylpyrrolidine-1-carbonyl]piperidin-2-one
CID 94171138
(3,5-dibromophenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 107980311
2-[2-(3-chlorophenyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 60950016
piperidin-2-yl-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 54871703

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(2R)-2-thiophen-3-ylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[(2R)-2-thiophen-3-ylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 124675357) is cis-(1R,2S)-2-[(2R)-2-thiophen-3-ylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[(2R)-2-thiophen-3-ylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[(2R)-2-thiophen-3-ylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid is O=C(O)[C@@H]1C[C@@H]1C(=O)N1CCC[C@@H]1c1ccsc1.
What is the InChIKey of cis-(1R,2S)-2-[(2R)-2-thiophen-3-ylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is VEIPYOZXUOEGAZ-HBNTYKKESA-N. The full InChI is InChI=1S/C13H15NO3S/c15-12(9-6-10(9)13(16)17)14-4-1-2-11(14)8-3-5-18-7-8/h3,5,7,9-11H,1-2,4,6H2,(H,16,17)/t9-,10+,11+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[(2R)-2-thiophen-3-ylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[(2R)-2-thiophen-3-ylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 265.33 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(2R)-2-thiophen-3-ylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 124675357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).