(3R,4R)-4-cyclopropyl-1-(4-ethyl-5-propylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid

C18H25NO3S — CID 120978774

IUPAC(3R,4R)-4-cyclopropyl-1-(4-ethyl-5-propylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCCCc1sc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc1CC
InChIInChI=1S/C18H25NO3S/c1-3-5-15-11(4-2)8-16(23-15)17(20)19-9-13(12-6-7-12)14(10-19)18(21)22/h8,12-14H,3-7,9-10H2,1-2H3,(H,21,22)/t13-,14+/m1/s1
InChIKeyHIJSXQFLVJVOPA-KGLIPLIRSA-N
MW335.47 g/mol
LogP3.45
Rot. Bonds6

About (3R,4R)-4-cyclopropyl-1-(4-ethyl-5-propylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-(4-ethyl-5-propylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 120978774) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-(4-ethyl-5-propylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-(4-ethyl-5-propylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID120978774
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name(3R,4R)-4-cyclopropyl-1-(4-ethyl-5-propylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCCCc1sc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc1CC
InChIInChI=1S/C18H25NO3S/c1-3-5-15-11(4-2)8-16(23-15)17(20)19-9-13(12-6-7-12)14(10-19)18(21)22/h8,12-14H,3-7,9-10H2,1-2H3,(H,21,22)/t13-,14+/m1/s1
InChIKeyHIJSXQFLVJVOPA-KGLIPLIRSA-N
XLogP3.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4-dihydroxypyrrolidin-1-yl)-(4-ethyl-5-propylthiophen-2-yl)methanone
CID 106671501
(4-ethyl-5-propylthiophen-2-yl)-(3-methylpyrrolidin-1-yl)methanone
CID 86877318
1-(4-ethyl-5-propylthiophene-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79372038
4-methyl-1-(5-methyl-4-propylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 63720659
6-(4-ethyl-5-propylthiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175108
(4-ethyl-5-propylthiophen-2-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119578288
(3R,4R)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 120979073
(3R,4R)-4-cyclopropyl-1-(4-ethylthiadiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 120979576
(4-amino-3,3-dimethylpiperidin-1-yl)-(4-ethyl-5-propylthiophen-2-yl)methanone
CID 120814485
ethyl 1-(4-ethyl-5-propylthiophene-2-carbonyl)piperidine-4-carboxylate
CID 51109948
(4-ethyl-5-propylthiophen-2-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777539
(3R,4R)-4-cyclopropyl-1-pentanoylpyrrolidine-3-carboxylic acid
CID 120978564

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-(4-ethyl-5-propylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-(4-ethyl-5-propylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid (CID 120978774) is (3R,4R)-4-cyclopropyl-1-(4-ethyl-5-propylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-(4-ethyl-5-propylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-(4-ethyl-5-propylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid is CCCc1sc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc1CC.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-(4-ethyl-5-propylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is HIJSXQFLVJVOPA-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-3-5-15-11(4-2)8-16(23-15)17(20)19-9-13(12-6-7-12)14(10-19)18(21)22/h8,12-14H,3-7,9-10H2,1-2H3,(H,21,22)/t13-,14+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-(4-ethyl-5-propylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-(4-ethyl-5-propylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 335.47 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-(4-ethyl-5-propylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120978774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).