(3R,4R)-4-cyclopropyl-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid

C15H19NO4S — CID 133124686

IUPAC(3R,4R)-4-cyclopropyl-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCSCc1ccc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)o1
InChIInChI=1S/C15H19NO4S/c1-21-8-10-4-5-13(20-10)14(17)16-6-11(9-2-3-9)12(7-16)15(18)19/h4-5,9,11-12H,2-3,6-8H2,1H3,(H,18,19)/t11-,12+/m1/s1
InChIKeyRRKNBHYUKDGJLJ-NEPJUHHUSA-N
MW309.39 g/mol
LogP2.33
Rot. Bonds5

About (3R,4R)-4-cyclopropyl-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 133124686) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID133124686
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name(3R,4R)-4-cyclopropyl-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCSCc1ccc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)o1
InChIInChI=1S/C15H19NO4S/c1-21-8-10-4-5-13(20-10)14(17)16-6-11(9-2-3-9)12(7-16)15(18)19/h4-5,9,11-12H,2-3,6-8H2,1H3,(H,18,19)/t11-,12+/m1/s1
InChIKeyRRKNBHYUKDGJLJ-NEPJUHHUSA-N
XLogP2.33
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-4-(2-methylphenyl)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 70768366
1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid
CID 43355781
(3R,4R)-4-cyclopropyl-1-[5-(4-fluorophenyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 120978179
[5-(methylsulfanylmethyl)furan-2-yl]-piperidin-1-ylmethanone
CID 60634727
(2S)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-2-carboxylic acid
CID 66264410
[5-(methylsulfanylmethyl)furan-2-yl]-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone
CID 118773727
3-methyl-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid
CID 63133883
(3R,4R)-1-[4-(acetamidomethyl)benzoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979326
[4-(2-fluorophenyl)piperazin-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone
CID 2530805
[4-(2-hydroxyethyl)piperazin-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone
CID 43416265
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[5-(methylsulfanylmethyl)furan-2-yl]methanone
CID 81096046
ethyl (3S)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylate
CID 81338389

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid (CID 133124686) is (3R,4R)-4-cyclopropyl-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid is CSCc1ccc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)o1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is RRKNBHYUKDGJLJ-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-21-8-10-4-5-13(20-10)14(17)16-6-11(9-2-3-9)12(7-16)15(18)19/h4-5,9,11-12H,2-3,6-8H2,1H3,(H,18,19)/t11-,12+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133124686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).