methyl 4-[(2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate

C19H22FN3O5S — CID 93052605

IUPACmethyl 4-[(2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(C)c(F)c2)cn1C
InChIInChI=1S/C19H22FN3O5S/c1-12-6-7-13(9-15(12)20)21-18(24)16-5-4-8-23(16)29(26,27)14-10-17(19(25)28-3)22(2)11-14/h6-7,9-11,16H,4-5,8H2,1-3H3,(H,21,24)/t16-/m0/s1
InChIKeyZNICXACBAOLVHJ-INIZCTEOSA-N
MW423.47 g/mol
LogP2.05
Rot. Bonds5

About methyl 4-[(2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate

methyl 4-[(2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (PubChem CID 93052605) has the molecular formula C19H22FN3O5S and a molecular weight of 423.47 g/mol. Its IUPAC name is methyl 4-[(2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
PubChem CID93052605
Molecular FormulaC19H22FN3O5S
Molecular Weight423.47 g/mol
Exact Mass423.13
IUPAC Namemethyl 4-[(2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(C)c(F)c2)cn1C
InChIInChI=1S/C19H22FN3O5S/c1-12-6-7-13(9-15(12)20)21-18(24)16-5-4-8-23(16)29(26,27)14-10-17(19(25)28-3)22(2)11-14/h6-7,9-11,16H,4-5,8H2,1-3H3,(H,21,24)/t16-/m0/s1
InChIKeyZNICXACBAOLVHJ-INIZCTEOSA-N
XLogP2.05
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 1-methyl-4-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 53052080
methyl 4-[(2R)-2-[(4-acetamidophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063624
methyl 1-methyl-4-[(2R)-2-[(3-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 93052628
methyl 1-methyl-4-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 95063632
methyl 4-[2-[(3,5-dimethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53052068
ethyl 4-[2-[(3-chloro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53023623
methyl 4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93065157
methyl 4-[2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53023586
methyl 4-[2-[(2,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53003997
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-[(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-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (CID 93052605) is methyl 4-[(2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(C)c(F)c2)cn1C.
What is the InChIKey of methyl 4-[(2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The InChIKey is ZNICXACBAOLVHJ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22FN3O5S/c1-12-6-7-13(9-15(12)20)21-18(24)16-5-4-8-23(16)29(26,27)14-10-17(19(25)28-3)22(2)11-14/h6-7,9-11,16H,4-5,8H2,1-3H3,(H,21,24)/t16-/m0/s1.
What are the key properties of methyl 4-[(2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
methyl 4-[(2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 93052605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).