methyl 4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate

C20H23N3O7S — CID 93065157

IUPACmethyl 4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc3c(c2)OCCO3)cn1C
InChIInChI=1S/C20H23N3O7S/c1-22-12-14(11-16(22)20(25)28-2)31(26,27)23-7-3-4-15(23)19(24)21-13-5-6-17-18(10-13)30-9-8-29-17/h5-6,10-12,15H,3-4,7-9H2,1-2H3,(H,21,24)/t15-/m0/s1
InChIKeySMKQGGMVGPQPGE-HNNXBMFYSA-N
MW449.49 g/mol
LogP1.37
Rot. Bonds5

About methyl 4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate

methyl 4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (PubChem CID 93065157) has the molecular formula C20H23N3O7S and a molecular weight of 449.49 g/mol. Its IUPAC name is methyl 4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
PubChem CID93065157
Molecular FormulaC20H23N3O7S
Molecular Weight449.49 g/mol
Exact Mass449.13
IUPAC Namemethyl 4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc3c(c2)OCCO3)cn1C
InChIInChI=1S/C20H23N3O7S/c1-22-12-14(11-16(22)20(25)28-2)31(26,27)23-7-3-4-15(23)19(24)21-13-5-6-17-18(10-13)30-9-8-29-17/h5-6,10-12,15H,3-4,7-9H2,1-2H3,(H,21,24)/t15-/m0/s1
InChIKeySMKQGGMVGPQPGE-HNNXBMFYSA-N
XLogP1.37
TPSA116.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 4-[(2R)-2-[(4-acetamidophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063624
methyl 1-methyl-4-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 53052080
methyl 1-methyl-4-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 95063632
methyl 4-[(2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052605
methyl 1-methyl-4-[(2R)-2-[(3-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 93052628
methyl 4-[2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53023586
methyl 4-[2-[(3,5-dimethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53052068
methyl 4-[2-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53023577
methyl 1-methyl-4-[(2R)-2-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 95063573
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 25483977
methyl 1-methyl-4-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 53004018
methyl 4-[(2R)-2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063594

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (CID 93065157) is methyl 4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc3c(c2)OCCO3)cn1C.
What is the InChIKey of methyl 4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The InChIKey is SMKQGGMVGPQPGE-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N3O7S/c1-22-12-14(11-16(22)20(25)28-2)31(26,27)23-7-3-4-15(23)19(24)21-13-5-6-17-18(10-13)30-9-8-29-17/h5-6,10-12,15H,3-4,7-9H2,1-2H3,(H,21,24)/t15-/m0/s1.
What are the key properties of methyl 4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
methyl 4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate has a molecular weight of 449.49 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 93065157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).