tert-butyl 2-[[(3R,4R)-4-hydroxy-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidin-3-yl]-methylamino]acetate

C20H30N2O4S — CID 124918052

IUPACtert-butyl 2-[[(3R,4R)-4-hydroxy-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidin-3-yl]-methylamino]acetate
SMILESCSc1ccc(C)c(C(=O)N2C[C@@H](O)[C@H](N(C)CC(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C20H30N2O4S/c1-13-7-8-14(27-6)9-15(13)19(25)22-10-16(17(23)11-22)21(5)12-18(24)26-20(2,3)4/h7-9,16-17,23H,10-12H2,1-6H3/t16-,17-/m1/s1
InChIKeyFRPIKGGMUPKDGA-IAGOWNOFSA-N
MW394.54 g/mol
LogP2.18
Rot. Bonds5

About tert-butyl 2-[[(3R,4R)-4-hydroxy-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidin-3-yl]-methylamino]acetate

tert-butyl 2-[[(3R,4R)-4-hydroxy-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidin-3-yl]-methylamino]acetate (PubChem CID 124918052) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is tert-butyl 2-[[(3R,4R)-4-hydroxy-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidin-3-yl]-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(3R,4R)-4-hydroxy-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidin-3-yl]-methylamino]acetate
PubChem CID124918052
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Nametert-butyl 2-[[(3R,4R)-4-hydroxy-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidin-3-yl]-methylamino]acetate
SMILESCSc1ccc(C)c(C(=O)N2C[C@@H](O)[C@H](N(C)CC(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C20H30N2O4S/c1-13-7-8-14(27-6)9-15(13)19(25)22-10-16(17(23)11-22)21(5)12-18(24)26-20(2,3)4/h7-9,16-17,23H,10-12H2,1-6H3/t16-,17-/m1/s1
InChIKeyFRPIKGGMUPKDGA-IAGOWNOFSA-N
XLogP2.18
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(3R,4R)-4-hydroxy-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidin-3-yl]-methylamino]acetate?
The IUPAC name of tert-butyl 2-[[(3R,4R)-4-hydroxy-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidin-3-yl]-methylamino]acetate (CID 124918052) is tert-butyl 2-[[(3R,4R)-4-hydroxy-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidin-3-yl]-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[(3R,4R)-4-hydroxy-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidin-3-yl]-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[(3R,4R)-4-hydroxy-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidin-3-yl]-methylamino]acetate is CSc1ccc(C)c(C(=O)N2C[C@@H](O)[C@H](N(C)CC(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl 2-[[(3R,4R)-4-hydroxy-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidin-3-yl]-methylamino]acetate?
The InChIKey is FRPIKGGMUPKDGA-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-13-7-8-14(27-6)9-15(13)19(25)22-10-16(17(23)11-22)21(5)12-18(24)26-20(2,3)4/h7-9,16-17,23H,10-12H2,1-6H3/t16-,17-/m1/s1.
What are the key properties of tert-butyl 2-[[(3R,4R)-4-hydroxy-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidin-3-yl]-methylamino]acetate?
tert-butyl 2-[[(3R,4R)-4-hydroxy-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidin-3-yl]-methylamino]acetate has a molecular weight of 394.54 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(3R,4R)-4-hydroxy-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidin-3-yl]-methylamino]acetate is sourced from PubChem (CID 124918052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).