methyl (2S,4R)-4-[butyl(ethyl)amino]-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carboxylate

C19H30N2O6S2 — CID 71027751

IUPACmethyl (2S,4R)-4-[butyl(ethyl)amino]-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCCCN(CC)[C@@H]1C[C@@H](C(=O)OC)N(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)C1
InChIInChI=1S/C19H30N2O6S2/c1-5-7-11-20(6-2)15-12-18(19(22)27-3)21(14-15)29(25,26)17-10-8-9-16(13-17)28(4,23)24/h8-10,13,15,18H,5-7,11-12,14H2,1-4H3/t15-,18+/m1/s1
InChIKeyKLLASEBNVOXLET-QAPCUYQASA-N
MW446.59 g/mol
LogP1.52
Rot. Bonds9

About methyl (2S,4R)-4-[butyl(ethyl)amino]-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carboxylate

methyl (2S,4R)-4-[butyl(ethyl)amino]-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 71027751) has the molecular formula C19H30N2O6S2 and a molecular weight of 446.59 g/mol. Its IUPAC name is methyl (2S,4R)-4-[butyl(ethyl)amino]-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[butyl(ethyl)amino]-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID71027751
Molecular FormulaC19H30N2O6S2
Molecular Weight446.59 g/mol
Exact Mass446.15
IUPAC Namemethyl (2S,4R)-4-[butyl(ethyl)amino]-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCCCN(CC)[C@@H]1C[C@@H](C(=O)OC)N(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)C1
InChIInChI=1S/C19H30N2O6S2/c1-5-7-11-20(6-2)15-12-18(19(22)27-3)21(14-15)29(25,26)17-10-8-9-16(13-17)28(4,23)24/h8-10,13,15,18H,5-7,11-12,14H2,1-4H3/t15-,18+/m1/s1
InChIKeyKLLASEBNVOXLET-QAPCUYQASA-N
XLogP1.52
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[butyl(ethyl)amino]-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[butyl(ethyl)amino]-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 71027751) is methyl (2S,4R)-4-[butyl(ethyl)amino]-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[butyl(ethyl)amino]-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[butyl(ethyl)amino]-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carboxylate is CCCCN(CC)[C@@H]1C[C@@H](C(=O)OC)N(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)C1.
What is the InChIKey of methyl (2S,4R)-4-[butyl(ethyl)amino]-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is KLLASEBNVOXLET-QAPCUYQASA-N. The full InChI is InChI=1S/C19H30N2O6S2/c1-5-7-11-20(6-2)15-12-18(19(22)27-3)21(14-15)29(25,26)17-10-8-9-16(13-17)28(4,23)24/h8-10,13,15,18H,5-7,11-12,14H2,1-4H3/t15-,18+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[butyl(ethyl)amino]-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[butyl(ethyl)amino]-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 446.59 g/mol, XLogP of 1.52, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[butyl(ethyl)amino]-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 71027751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).