methyl 1-methyl-4-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate

C18H21N3O5S — CID 95063632

IUPACmethyl 1-methyl-4-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cn1C
InChIInChI=1S/C18H21N3O5S/c1-20-12-14(11-16(20)18(23)26-2)27(24,25)21-10-6-9-15(21)17(22)19-13-7-4-3-5-8-13/h3-5,7-8,11-12,15H,6,9-10H2,1-2H3,(H,19,22)/t15-/m0/s1
InChIKeyXXZHSCVVYSOSQO-HNNXBMFYSA-N
MW391.45 g/mol
LogP1.60
Rot. Bonds5

About methyl 1-methyl-4-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate

methyl 1-methyl-4-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate (PubChem CID 95063632) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is methyl 1-methyl-4-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
PubChem CID95063632
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Namemethyl 1-methyl-4-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cn1C
InChIInChI=1S/C18H21N3O5S/c1-20-12-14(11-16(20)18(23)26-2)27(24,25)21-10-6-9-15(21)17(22)19-13-7-4-3-5-8-13/h3-5,7-8,11-12,15H,6,9-10H2,1-2H3,(H,19,22)/t15-/m0/s1
InChIKeyXXZHSCVVYSOSQO-HNNXBMFYSA-N
XLogP1.60
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[(2R)-2-[(3-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 93052628
methyl 4-[2-[(3,5-dimethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53052068
methyl 1-methyl-4-[(2R)-2-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 95063573
methyl 4-[2-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53023577
methyl 4-[(2S)-2-[(2-ethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052568
methyl 4-[(2R)-2-(benzylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063629
methyl 4-[2-(benzylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53052082
methyl 1-methyl-4-[(2R)-2-(naphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 95063627
methyl 4-[(2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052605
methyl 4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93065157

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate?
The IUPAC name of methyl 1-methyl-4-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate (CID 95063632) is methyl 1-methyl-4-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cn1C.
What is the InChIKey of methyl 1-methyl-4-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate?
The InChIKey is XXZHSCVVYSOSQO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-20-12-14(11-16(20)18(23)26-2)27(24,25)21-10-6-9-15(21)17(22)19-13-7-4-3-5-8-13/h3-5,7-8,11-12,15H,6,9-10H2,1-2H3,(H,19,22)/t15-/m0/s1.
What are the key properties of methyl 1-methyl-4-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate?
methyl 1-methyl-4-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate has a molecular weight of 391.45 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate is sourced from PubChem (CID 95063632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).