(3R,4R)-4-cyclopropyl-1-(2-ethylsulfanyl-3-methylbutanoyl)pyrrolidine-3-carboxylic acid

C15H25NO3S — CID 120978673

IUPAC(3R,4R)-4-cyclopropyl-1-(2-ethylsulfanyl-3-methylbutanoyl)pyrrolidine-3-carboxylic acid
SMILESCCSC(C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1)C(C)C
InChIInChI=1S/C15H25NO3S/c1-4-20-13(9(2)3)14(17)16-7-11(10-5-6-10)12(8-16)15(18)19/h9-13H,4-8H2,1-3H3,(H,18,19)/t11-,12+,13?/m1/s1
InChIKeyPLSZOTDAAOPWFP-OJRHAOMCSA-N
MW299.44 g/mol
LogP2.33
Rot. Bonds6

About (3R,4R)-4-cyclopropyl-1-(2-ethylsulfanyl-3-methylbutanoyl)pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-(2-ethylsulfanyl-3-methylbutanoyl)pyrrolidine-3-carboxylic acid (PubChem CID 120978673) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-(2-ethylsulfanyl-3-methylbutanoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-(2-ethylsulfanyl-3-methylbutanoyl)pyrrolidine-3-carboxylic acid
PubChem CID120978673
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name(3R,4R)-4-cyclopropyl-1-(2-ethylsulfanyl-3-methylbutanoyl)pyrrolidine-3-carboxylic acid
SMILESCCSC(C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1)C(C)C
InChIInChI=1S/C15H25NO3S/c1-4-20-13(9(2)3)14(17)16-7-11(10-5-6-10)12(8-16)15(18)19/h9-13H,4-8H2,1-3H3,(H,18,19)/t11-,12+,13?/m1/s1
InChIKeyPLSZOTDAAOPWFP-OJRHAOMCSA-N
XLogP2.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-1-(2-butylsulfanylpropanoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979823
1-(2-ethylsulfanyl-3-methylbutanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119769
(3R,4R)-4-cyclopropyl-1-(3-ethyl-4-methylpentanoyl)pyrrolidine-3-carboxylic acid
CID 120979546
(3R,4R)-4-cyclopropyl-1-pentanoylpyrrolidine-3-carboxylic acid
CID 120978564
(3R,4R)-4-cyclopropyl-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 120980132
6-(2-ethylsulfanyl-3-methylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175335
(3R,4R)-4-cyclopropyl-1-(2,2-dimethylbutanoyl)pyrrolidine-3-carboxylic acid
CID 120979600
(3R,4R)-4-cyclohexyl-1-[ethyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 138052053
(3R,4R)-1-[2-(4-bromophenyl)sulfanylpropanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120978412
(3R,4R)-1-[2-(4-chlorophenyl)sulfanylpropanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979357
(3R,4R)-1-[2-[(2-cyclohexylacetyl)amino]propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120978984
(3R,4R)-4-cyclopropyl-1-(3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
CID 120979773

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-(2-ethylsulfanyl-3-methylbutanoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-(2-ethylsulfanyl-3-methylbutanoyl)pyrrolidine-3-carboxylic acid (CID 120978673) is (3R,4R)-4-cyclopropyl-1-(2-ethylsulfanyl-3-methylbutanoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-(2-ethylsulfanyl-3-methylbutanoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-(2-ethylsulfanyl-3-methylbutanoyl)pyrrolidine-3-carboxylic acid is CCSC(C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1)C(C)C.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-(2-ethylsulfanyl-3-methylbutanoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PLSZOTDAAOPWFP-OJRHAOMCSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-4-20-13(9(2)3)14(17)16-7-11(10-5-6-10)12(8-16)15(18)19/h9-13H,4-8H2,1-3H3,(H,18,19)/t11-,12+,13?/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-(2-ethylsulfanyl-3-methylbutanoyl)pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-(2-ethylsulfanyl-3-methylbutanoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 299.44 g/mol, XLogP of 2.33, 6 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-(2-ethylsulfanyl-3-methylbutanoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120978673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).