(3S,4R)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid

C9H11NO2S — CID 96621498

IUPAC(3S,4R)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CNC[C@@H]1c1cccs1
InChIInChI=1S/C9H11NO2S/c11-9(12)7-5-10-4-6(7)8-2-1-3-13-8/h1-3,6-7,10H,4-5H2,(H,11,12)/t6-,7+/m0/s1
InChIKeyDZRMEYBMQAOZAY-NKWVEPMBSA-N
MW197.26 g/mol
LogP1.14
Rot. Bonds2

About (3S,4R)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid

(3S,4R)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 96621498) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is (3S,4R)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid
PubChem CID96621498
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name(3S,4R)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CNC[C@@H]1c1cccs1
InChIInChI=1S/C9H11NO2S/c11-9(12)7-5-10-4-6(7)8-2-1-3-13-8/h1-3,6-7,10H,4-5H2,(H,11,12)/t6-,7+/m0/s1
InChIKeyDZRMEYBMQAOZAY-NKWVEPMBSA-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

4-thiophen-2-ylpyrrolidine-3-carboxamide
CID 175830204
2-thiophen-2-ylcyclohexane-1-carboxylic acid
CID 79014995
2-thiophen-2-ylcyclopentane-1-carboxylic acid
CID 81008433
(3R,4S)-4-thiophen-3-ylpyrrolidine-3-carboxylic acid
CID 56971991
4-(furan-2-yl)pyrrolidine-3-carboxylic acid
CID 53398418
(3R,4R)-4-(5-bromofuran-2-yl)pyrrolidine-3-carboxylic acid
CID 129494056
N-isoquinolin-5-yl-4-thiophen-2-ylpyrrolidine-3-carboxamide;dihydrochloride
CID 162471099
(3R,4S)-4-thiophen-2-ylpiperidin-3-ol
CID 69452815
(2S,3S)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylic acid
CID 82394638
(3S,4R)-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylic acid
CID 2762183
2-thiophen-2-ylpiperidine-3-carboxylic acid
CID 112716942
(3S,4R)-4-(5-methylfuran-2-yl)pyrrolidine-3-carboxylic acid
CID 129369635

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid (CID 96621498) is (3S,4R)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CNC[C@@H]1c1cccs1.
What is the InChIKey of (3S,4R)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is DZRMEYBMQAOZAY-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H11NO2S/c11-9(12)7-5-10-4-6(7)8-2-1-3-13-8/h1-3,6-7,10H,4-5H2,(H,11,12)/t6-,7+/m0/s1.
What are the key properties of (3S,4R)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid?
(3S,4R)-4-thiophen-2-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 (3S,4R)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 96621498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).