(3R,4S)-4-thiophen-3-ylpyrrolidine-3-carboxylic acid

C9H11NO2S — CID 56971991

IUPAC(3R,4S)-4-thiophen-3-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H]1c1ccsc1
InChIInChI=1S/C9H11NO2S/c11-9(12)8-4-10-3-7(8)6-1-2-13-5-6/h1-2,5,7-8,10H,3-4H2,(H,11,12)/t7-,8+/m1/s1
InChIKeyQJBJLPGQLUJIES-SFYZADRCSA-N
MW197.26 g/mol
LogP1.14
Rot. Bonds2

About (3R,4S)-4-thiophen-3-ylpyrrolidine-3-carboxylic acid

(3R,4S)-4-thiophen-3-ylpyrrolidine-3-carboxylic acid (PubChem CID 56971991) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is (3R,4S)-4-thiophen-3-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-thiophen-3-ylpyrrolidine-3-carboxylic acid
PubChem CID56971991
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name(3R,4S)-4-thiophen-3-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CNC[C@@H]1c1ccsc1
InChIInChI=1S/C9H11NO2S/c11-9(12)8-4-10-3-7(8)6-1-2-13-5-6/h1-2,5,7-8,10H,3-4H2,(H,11,12)/t7-,8+/m1/s1
InChIKeyQJBJLPGQLUJIES-SFYZADRCSA-N
XLogP1.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylic acid
CID 2762183
(3R,4S)-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 56972006
(4S)-3-methyl-4-thiophen-3-ylpyrrolidine
CID 142082673
(3R,4R)-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 7145905
4-(3-hydroxyphenyl)pyrrolidine-3-carboxylic acid
CID 53398348
4-(4-bromophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53398064
(3S,4R)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid
CID 96621498
(4-thiophen-3-ylpyrrolidin-3-yl)methanol;hydrochloride
CID 75481497
4-(3,5-dichlorophenyl)pyrrolidine-3-carboxylic acid
CID 134162621
4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid
CID 130922382
(3R)-4-(4-ethylphenyl)pyrrolidine-3-carboxylic acid
CID 46839530
(3R,4R)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 7145970

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-thiophen-3-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-thiophen-3-ylpyrrolidine-3-carboxylic acid (CID 56971991) is (3R,4S)-4-thiophen-3-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-thiophen-3-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-thiophen-3-ylpyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CNC[C@@H]1c1ccsc1.
What is the InChIKey of (3R,4S)-4-thiophen-3-ylpyrrolidine-3-carboxylic acid?
The InChIKey is QJBJLPGQLUJIES-SFYZADRCSA-N. The full InChI is InChI=1S/C9H11NO2S/c11-9(12)8-4-10-3-7(8)6-1-2-13-5-6/h1-2,5,7-8,10H,3-4H2,(H,11,12)/t7-,8+/m1/s1.
What are the key properties of (3R,4S)-4-thiophen-3-ylpyrrolidine-3-carboxylic acid?
(3R,4S)-4-thiophen-3-ylpyrrolidine-3-carboxylic acid has a molecular weight of 197.26 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-thiophen-3-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 56971991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).