(3R,4R)-4-propan-2-yl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid

C14H19NO3S — CID 164643027

IUPAC(3R,4R)-4-propan-2-yl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)[C@H]1CN(C(=O)Cc2ccsc2)C[C@@H]1C(=O)O
InChIInChI=1S/C14H19NO3S/c1-9(2)11-6-15(7-12(11)14(17)18)13(16)5-10-3-4-19-8-10/h3-4,8-9,11-12H,5-7H2,1-2H3,(H,17,18)/t11-,12+/m1/s1
InChIKeyIMSDYYDZUPAXCW-NEPJUHHUSA-N
MW281.38 g/mol
LogP2.11
Rot. Bonds4

About (3R,4R)-4-propan-2-yl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid

(3R,4R)-4-propan-2-yl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid (PubChem CID 164643027) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is (3R,4R)-4-propan-2-yl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-propan-2-yl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid
PubChem CID164643027
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name(3R,4R)-4-propan-2-yl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)[C@H]1CN(C(=O)Cc2ccsc2)C[C@@H]1C(=O)O
InChIInChI=1S/C14H19NO3S/c1-9(2)11-6-15(7-12(11)14(17)18)13(16)5-10-3-4-19-8-10/h3-4,8-9,11-12H,5-7H2,1-2H3,(H,17,18)/t11-,12+/m1/s1
InChIKeyIMSDYYDZUPAXCW-NEPJUHHUSA-N
XLogP2.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.11
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-(3-thienylcarbonyl)-3-pyrrolidinecarboxylic acid
CID 72858252
(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
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one
CID 71857986
(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
(3R,4R)-4-propyl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid
CID 164626450
1-(2-Thiophen-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710683
3-Fluoro-1-(3-thiophen-3-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 119258266
3-Fluoro-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 119258376

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-propan-2-yl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-propan-2-yl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid (CID 164643027) is (3R,4R)-4-propan-2-yl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-propan-2-yl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-propan-2-yl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid is CC(C)[C@H]1CN(C(=O)Cc2ccsc2)C[C@@H]1C(=O)O.
What is the InChIKey of (3R,4R)-4-propan-2-yl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid?
The InChIKey is IMSDYYDZUPAXCW-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-9(2)11-6-15(7-12(11)14(17)18)13(16)5-10-3-4-19-8-10/h3-4,8-9,11-12H,5-7H2,1-2H3,(H,17,18)/t11-,12+/m1/s1.
What are the key properties of (3R,4R)-4-propan-2-yl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid?
(3R,4R)-4-propan-2-yl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid has a molecular weight of 281.38 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-propan-2-yl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164643027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).