(3S,4S)-4-propyl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid

C14H19NO3S — CID 70746769

IUPAC(3S,4S)-4-propyl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(C(=O)Cc2ccsc2)C[C@H]1C(=O)O
InChIInChI=1S/C14H19NO3S/c1-2-3-11-7-15(8-12(11)14(17)18)13(16)6-10-4-5-19-9-10/h4-5,9,11-12H,2-3,6-8H2,1H3,(H,17,18)/t11-,12-/m1/s1
InChIKeyNAGHWYDHDHSDAQ-VXGBXAGGSA-N
MW281.38 g/mol
LogP2.25
Rot. Bonds5

About (3S,4S)-4-propyl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-propyl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid (PubChem CID 70746769) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is (3S,4S)-4-propyl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-propyl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid
PubChem CID70746769
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name(3S,4S)-4-propyl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(C(=O)Cc2ccsc2)C[C@H]1C(=O)O
InChIInChI=1S/C14H19NO3S/c1-2-3-11-7-15(8-12(11)14(17)18)13(16)6-10-4-5-19-9-10/h4-5,9,11-12H,2-3,6-8H2,1H3,(H,17,18)/t11-,12-/m1/s1
InChIKeyNAGHWYDHDHSDAQ-VXGBXAGGSA-N
XLogP2.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S*,4S*)-4-isopropyl-1-[(3-methyl-2-thienyl)carbonyl]-3-pyrrolidinecarboxylic acid
CID 72856093
(3S*,4S*)-4-isopropyl-1-[(5-methyl-3-thienyl)carbonyl]-3-pyrrolidinecarboxylic acid
CID 72888623
Boc-(+/-)-trans-4-(3-thienyl)-pyrrolidine-3-carboxylic acid
CID 56971989
(3S)-3-methyl-1-(2-thiophen-2-ylacetyl)pyrrolidine-3-carboxylic acid
CID 95020157
(3R)-1-(2-thiophen-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 129379112
1-[3-(1-Acetylpiperidin-4-YL)-4-(hydroxymethyl)pyrrolidin-1-YL]-2-(thiophen-3-YL)ethan-1-one
CID 132339130
(3,3-dimethylcyclohexyl)-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 136582058
(3R,4R)-4-propyl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid
CID 164626450
(3R,4R)-1-(5-methylthiophene-2-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
CID 164642390
(3R,4R)-4-propan-2-yl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid
CID 164643027
rac-methyl (3R,4S)-4-(thiophen-3-yl)pyrrolidine-3-carboxylate
CID 59666061
1-(2-Thiophen-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710683

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-propyl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-propyl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid (CID 70746769) is (3S,4S)-4-propyl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-propyl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-propyl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid is CCC[C@@H]1CN(C(=O)Cc2ccsc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-propyl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NAGHWYDHDHSDAQ-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-2-3-11-7-15(8-12(11)14(17)18)13(16)6-10-4-5-19-9-10/h4-5,9,11-12H,2-3,6-8H2,1H3,(H,17,18)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-4-propyl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-propyl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid has a molecular weight of 281.38 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-propyl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70746769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).