(3S)-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid

C17H17NO4S — CID 124703583

IUPAC(3S)-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)c2cccc(OCc3cccs3)c2)C1
InChIInChI=1S/C17H17NO4S/c19-16(18-7-6-13(10-18)17(20)21)12-3-1-4-14(9-12)22-11-15-5-2-8-23-15/h1-5,8-9,13H,6-7,10-11H2,(H,20,21)/t13-/m0/s1
InChIKeyDVDAGRLFDLBSDO-ZDUSSCGKSA-N
MW331.39 g/mol
LogP2.87
Rot. Bonds5

About (3S)-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid

(3S)-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 124703583) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is (3S)-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID124703583
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name(3S)-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)c2cccc(OCc3cccs3)c2)C1
InChIInChI=1S/C17H17NO4S/c19-16(18-7-6-13(10-18)17(20)21)12-3-1-4-14(9-12)22-11-15-5-2-8-23-15/h1-5,8-9,13H,6-7,10-11H2,(H,20,21)/t13-/m0/s1
InChIKeyDVDAGRLFDLBSDO-ZDUSSCGKSA-N
XLogP2.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(thiophen-2-ylmethoxy)benzoyl]piperidine-4-carboxylic acid
CID 122135504
(3S,4S)-4-methyl-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 120953537
N-[1-[3-(thiophen-2-ylmethoxy)benzoyl]piperidin-4-yl]cyclopropanecarboxamide
CID 46443461
1-[3-(thiophen-2-ylmethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119354635
[4-(3-chlorophenyl)piperazin-1-yl]-[3-(thiophen-2-ylmethoxy)phenyl]methanone
CID 39896443
1-(3-ethoxybenzoyl)piperidine-3-carboxylic acid
CID 54794301
1-[(3R)-3-[[3-(piperidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 92900742
1-[3-(4-thiophen-2-ylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid
CID 119355077
(3S)-1-[3-[(4-chlorophenyl)methoxy]benzoyl]piperidine-3-carboxylic acid
CID 119173769
(3R)-1-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]piperidine-3-carboxylic acid
CID 124574822
(3R)-1-[4-(phenoxymethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 125135118
(3S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-3-carboxylic acid
CID 94917211

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid (CID 124703583) is (3S)-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CCN(C(=O)c2cccc(OCc3cccs3)c2)C1.
What is the InChIKey of (3S)-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DVDAGRLFDLBSDO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17NO4S/c19-16(18-7-6-13(10-18)17(20)21)12-3-1-4-14(9-12)22-11-15-5-2-8-23-15/h1-5,8-9,13H,6-7,10-11H2,(H,20,21)/t13-/m0/s1.
What are the key properties of (3S)-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 331.39 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(thiophen-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124703583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).