[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate

C21H27N3O6S — CID 55463160

IUPAC[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
SMILESCOc1ccccc1CNC(=O)C(C)OC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C
InChIInChI=1S/C21H27N3O6S/c1-15(20(25)22-13-16-8-4-5-9-19(16)29-3)30-21(26)18-12-17(14-23(18)2)31(27,28)24-10-6-7-11-24/h4-5,8-9,12,14-15H,6-7,10-11,13H2,1-3H3,(H,22,25)
InChIKeyJEHYNQKUKGXEAH-UHFFFAOYSA-N
MW449.53 g/mol
LogP1.68
Rot. Bonds8

About [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate

[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate (PubChem CID 55463160) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
PubChem CID55463160
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC Name[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
SMILESCOc1ccccc1CNC(=O)C(C)OC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C
InChIInChI=1S/C21H27N3O6S/c1-15(20(25)22-13-16-8-4-5-9-19(16)29-3)30-21(26)18-12-17(14-23(18)2)31(27,28)24-10-6-7-11-24/h4-5,8-9,12,14-15H,6-7,10-11,13H2,1-3H3,(H,22,25)
InChIKeyJEHYNQKUKGXEAH-UHFFFAOYSA-N
XLogP1.68
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103084
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 55463158
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 18102862
N-[(2-chlorophenyl)methyl]-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 53087222
N-(2-methoxyphenyl)-N,1-dimethyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 22519031
2-bromo-N-[(2-methoxyphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26734286
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 46646743
N-[(2-methoxyphenyl)methyl]-1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 53068896
[1-oxo-1-(4-piperidin-1-ylsulfonylanilino)propan-2-yl] 2-(2-methoxyphenyl)acetate
CID 25161608
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 55463014
N-benzyl-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 46422728
1-(benzenesulfonyl)-N-[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]piperidine-3-carboxamide
CID 73259233

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The IUPAC name of [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate (CID 55463160) is [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate.
What is the SMILES notation for [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The canonical SMILES for [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate is COc1ccccc1CNC(=O)C(C)OC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C.
What is the InChIKey of [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The InChIKey is JEHYNQKUKGXEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-15(20(25)22-13-16-8-4-5-9-19(16)29-3)30-21(26)18-12-17(14-23(18)2)31(27,28)24-10-6-7-11-24/h4-5,8-9,12,14-15H,6-7,10-11,13H2,1-3H3,(H,22,25).
What are the key properties of [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 1.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate is sourced from PubChem (CID 55463160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).