(3R,4R)-4-cyclopropyl-1-(3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid

C12H19NO3S — CID 120979773

IUPAC(3R,4R)-4-cyclopropyl-1-(3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
SMILESCSCCC(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C12H19NO3S/c1-17-5-4-11(14)13-6-9(8-2-3-8)10(7-13)12(15)16/h8-10H,2-7H2,1H3,(H,15,16)/t9-,10+/m1/s1
InChIKeyIZKGGANTWDWHCD-ZJUUUORDSA-N
MW257.35 g/mol
LogP1.31
Rot. Bonds5

About (3R,4R)-4-cyclopropyl-1-(3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-(3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid (PubChem CID 120979773) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-(3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-(3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
PubChem CID120979773
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name(3R,4R)-4-cyclopropyl-1-(3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
SMILESCSCCC(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C12H19NO3S/c1-17-5-4-11(14)13-6-9(8-2-3-8)10(7-13)12(15)16/h8-10H,2-7H2,1H3,(H,15,16)/t9-,10+/m1/s1
InChIKeyIZKGGANTWDWHCD-ZJUUUORDSA-N
XLogP1.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-4-cyclopropyl-1-pentanoylpyrrolidine-3-carboxylic acid
CID 120978564
(3R,4R)-4-cyclopropyl-1-[5-(dimethylamino)-5-oxopentanoyl]pyrrolidine-3-carboxylic acid
CID 120980092
(3R,4R)-1-[4-(cyclopropanecarbonylamino)butanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120978735
(3R,4S)-1-(3-methylsulfanylpropanoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133129117
(3R,4R)-4-cyclopropyl-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120978205
(3R,4R)-4-cyclopropyl-1-[2-[methyl(methylsulfonyl)amino]acetyl]pyrrolidine-3-carboxylic acid
CID 120978126
(3R,4R)-4-cyclopropyl-1-(3-ethyl-4-methylpentanoyl)pyrrolidine-3-carboxylic acid
CID 120979546
(3S,4S)-4-cyclopropyl-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 70756589
(3R,4R)-4-cyclopropyl-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]pyrrolidine-3-carboxylic acid
CID 120978490
1-(3-methylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 43183413
(3R,4R)-4-cyclopropyl-1-(2,2-dimethylbutanoyl)pyrrolidine-3-carboxylic acid
CID 120979600
(3R,4R)-1-(2-butylsulfanylpropanoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979823

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-(3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-(3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid (CID 120979773) is (3R,4R)-4-cyclopropyl-1-(3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-(3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-(3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid is CSCCC(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-(3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is IZKGGANTWDWHCD-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-17-5-4-11(14)13-6-9(8-2-3-8)10(7-13)12(15)16/h8-10H,2-7H2,1H3,(H,15,16)/t9-,10+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-(3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-(3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 257.35 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-(3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120979773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).