2-[(2S,3R)-1-ethyl-2-thiophen-2-ylpyrrolidin-3-yl]acetic acid

C12H17NO2S — CID 96591997

IUPAC2-[(2S,3R)-1-ethyl-2-thiophen-2-ylpyrrolidin-3-yl]acetic acid
SMILESCCN1CC[C@H](CC(=O)O)[C@H]1c1cccs1
InChIInChI=1S/C12H17NO2S/c1-2-13-6-5-9(8-11(14)15)12(13)10-4-3-7-16-10/h3-4,7,9,12H,2,5-6,8H2,1H3,(H,14,15)/t9-,12+/m1/s1
InChIKeyDWKXIYNIFGXYET-SKDRFNHKSA-N
MW239.34 g/mol
LogP2.61
Rot. Bonds4

About 2-[(2S,3R)-1-ethyl-2-thiophen-2-ylpyrrolidin-3-yl]acetic acid

2-[(2S,3R)-1-ethyl-2-thiophen-2-ylpyrrolidin-3-yl]acetic acid (PubChem CID 96591997) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-[(2S,3R)-1-ethyl-2-thiophen-2-ylpyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3R)-1-ethyl-2-thiophen-2-ylpyrrolidin-3-yl]acetic acid
PubChem CID96591997
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name2-[(2S,3R)-1-ethyl-2-thiophen-2-ylpyrrolidin-3-yl]acetic acid
SMILESCCN1CC[C@H](CC(=O)O)[C@H]1c1cccs1
InChIInChI=1S/C12H17NO2S/c1-2-13-6-5-9(8-11(14)15)12(13)10-4-3-7-16-10/h3-4,7,9,12H,2,5-6,8H2,1H3,(H,14,15)/t9-,12+/m1/s1
InChIKeyDWKXIYNIFGXYET-SKDRFNHKSA-N
XLogP2.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S,3R)-1-ethyl-2-thiophen-2-ylpiperidin-3-yl]methanamine
CID 96604480
N,N-diethyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
CID 90633015
2,3-dihydroxy-N-[[(2R,3S)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]benzamide
CID 124625545
2-[1-(1-thiophen-2-ylpropyl)piperidin-4-yl]acetic acid
CID 79606686
4-oxo-4-(4-thiophen-2-ylpiperidin-1-yl)butanoic acid
CID 82134002
1-(1-ethylpyrrolidin-2-yl)-N-(thiophen-2-ylmethyl)methanamine;oxalic acid
CID 17053126
(2S,3R)-N,N-diethyl-1-methyl-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
CID 95738826
(2-methylphenyl)-(4-thiophen-2-ylpiperidin-1-yl)methanone
CID 71786844
ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480
2-(2-thiophen-2-yl-1,3-dioxolan-4-yl)acetic acid
CID 117169356
2-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylacetic acid
CID 60953541
2-[methyl-[(2S,3R)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]acetic acid
CID 125154369

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-1-ethyl-2-thiophen-2-ylpyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(2S,3R)-1-ethyl-2-thiophen-2-ylpyrrolidin-3-yl]acetic acid (CID 96591997) is 2-[(2S,3R)-1-ethyl-2-thiophen-2-ylpyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3R)-1-ethyl-2-thiophen-2-ylpyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(2S,3R)-1-ethyl-2-thiophen-2-ylpyrrolidin-3-yl]acetic acid is CCN1CC[C@H](CC(=O)O)[C@H]1c1cccs1.
What is the InChIKey of 2-[(2S,3R)-1-ethyl-2-thiophen-2-ylpyrrolidin-3-yl]acetic acid?
The InChIKey is DWKXIYNIFGXYET-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-2-13-6-5-9(8-11(14)15)12(13)10-4-3-7-16-10/h3-4,7,9,12H,2,5-6,8H2,1H3,(H,14,15)/t9-,12+/m1/s1.
What are the key properties of 2-[(2S,3R)-1-ethyl-2-thiophen-2-ylpyrrolidin-3-yl]acetic acid?
2-[(2S,3R)-1-ethyl-2-thiophen-2-ylpyrrolidin-3-yl]acetic acid has a molecular weight of 239.34 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-1-ethyl-2-thiophen-2-ylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 96591997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).