(2S)-1-[3-(difluoromethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid

C11H11F2NO3S — CID 166253302

IUPAC(2S)-1-[3-(difluoromethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1sccc1C(F)F
InChIInChI=1S/C11H11F2NO3S/c12-9(13)6-3-5-18-8(6)10(15)14-4-1-2-7(14)11(16)17/h3,5,7,9H,1-2,4H2,(H,16,17)/t7-/m0/s1
InChIKeyCGYHKSPVEKVVJK-ZETCQYMHSA-N
MW275.28 g/mol
LogP2.37
Rot. Bonds3

About (2S)-1-[3-(difluoromethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-(difluoromethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 166253302) has the molecular formula C11H11F2NO3S and a molecular weight of 275.28 g/mol. Its IUPAC name is (2S)-1-[3-(difluoromethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-(difluoromethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID166253302
Molecular FormulaC11H11F2NO3S
Molecular Weight275.28 g/mol
Exact Mass275.04
IUPAC Name(2S)-1-[3-(difluoromethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1sccc1C(F)F
InChIInChI=1S/C11H11F2NO3S/c12-9(13)6-3-5-18-8(6)10(15)14-4-1-2-7(14)11(16)17/h3,5,7,9H,1-2,4H2,(H,16,17)/t7-/m0/s1
InChIKeyCGYHKSPVEKVVJK-ZETCQYMHSA-N
XLogP2.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

l-Proline, N-(2-thienylcarbonyl)-, methyl ester
CID 531389
1-(Thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 2740713
(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 714593
Ethyl 2-methyl-1-(3-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 49792247
5-Oxo-1-(2-thienylmethyl)-2-pyrrolidinecarboxylic acid
CID 4517708
(2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 714595
1-[2-(Thiophen-2-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 16787951
(2S,4R)-4-(dimethylamino)-1-[(5-ethyl-3-thienyl)carbonyl]pyrrolidine-2-carboxylic acid
CID 50953667
(2R)-1-(5-ethyl-4-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 78921884
(2R)-1-(4-ethyl-5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 78922097
(2R)-1-(3-ethylthiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 79034640
L-Proline, N-(thiophen-2-carbonyl)-, ethyl ester
CID 54941372

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(difluoromethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-(difluoromethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 166253302) is (2S)-1-[3-(difluoromethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-(difluoromethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-(difluoromethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1sccc1C(F)F.
What is the InChIKey of (2S)-1-[3-(difluoromethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CGYHKSPVEKVVJK-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H11F2NO3S/c12-9(13)6-3-5-18-8(6)10(15)14-4-1-2-7(14)11(16)17/h3,5,7,9H,1-2,4H2,(H,16,17)/t7-/m0/s1.
What are the key properties of (2S)-1-[3-(difluoromethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-(difluoromethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 275.28 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(difluoromethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 166253302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).