(2S,4R)-4-(dimethylamino)-1-(5-ethylthiophene-3-carbonyl)pyrrolidine-2-carboxylic acid

C14H20N2O3S — CID 50953667

IUPAC(2S,4R)-4-(dimethylamino)-1-(5-ethylthiophene-3-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCCc1cc(C(=O)N2C[C@H](N(C)C)C[C@H]2C(=O)O)cs1
InChIInChI=1S/C14H20N2O3S/c1-4-11-5-9(8-20-11)13(17)16-7-10(15(2)3)6-12(16)14(18)19/h5,8,10,12H,4,6-7H2,1-3H3,(H,18,19)/t10-,12+/m1/s1
InChIKeyPISDZDNVQLFLSP-PWSUYJOCSA-N
MW296.39 g/mol
LogP1.54
Rot. Bonds4

About (2S,4R)-4-(dimethylamino)-1-(5-ethylthiophene-3-carbonyl)pyrrolidine-2-carboxylic acid

(2S,4R)-4-(dimethylamino)-1-(5-ethylthiophene-3-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 50953667) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is (2S,4R)-4-(dimethylamino)-1-(5-ethylthiophene-3-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(dimethylamino)-1-(5-ethylthiophene-3-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID50953667
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name(2S,4R)-4-(dimethylamino)-1-(5-ethylthiophene-3-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCCc1cc(C(=O)N2C[C@H](N(C)C)C[C@H]2C(=O)O)cs1
InChIInChI=1S/C14H20N2O3S/c1-4-11-5-9(8-20-11)13(17)16-7-10(15(2)3)6-12(16)14(18)19/h5,8,10,12H,4,6-7H2,1-3H3,(H,18,19)/t10-,12+/m1/s1
InChIKeyPISDZDNVQLFLSP-PWSUYJOCSA-N
XLogP1.54
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(dimethylamino)-1-(5-ethylthiophene-3-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(dimethylamino)-1-(5-ethylthiophene-3-carbonyl)pyrrolidine-2-carboxylic acid (CID 50953667) is (2S,4R)-4-(dimethylamino)-1-(5-ethylthiophene-3-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(dimethylamino)-1-(5-ethylthiophene-3-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(dimethylamino)-1-(5-ethylthiophene-3-carbonyl)pyrrolidine-2-carboxylic acid is CCc1cc(C(=O)N2C[C@H](N(C)C)C[C@H]2C(=O)O)cs1.
What is the InChIKey of (2S,4R)-4-(dimethylamino)-1-(5-ethylthiophene-3-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is PISDZDNVQLFLSP-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-4-11-5-9(8-20-11)13(17)16-7-10(15(2)3)6-12(16)14(18)19/h5,8,10,12H,4,6-7H2,1-3H3,(H,18,19)/t10-,12+/m1/s1.
What are the key properties of (2S,4R)-4-(dimethylamino)-1-(5-ethylthiophene-3-carbonyl)pyrrolidine-2-carboxylic acid?
(2S,4R)-4-(dimethylamino)-1-(5-ethylthiophene-3-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 296.39 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(dimethylamino)-1-(5-ethylthiophene-3-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 50953667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).