methyl 4-[(2S)-2-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate

C19H22FN3O5S — CID 95063614

IUPACmethyl 4-[(2S)-2-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCC[C@H]2C(=O)NCc2ccc(F)cc2)cn1C
InChIInChI=1S/C19H22FN3O5S/c1-22-12-15(10-17(22)19(25)28-2)29(26,27)23-9-3-4-16(23)18(24)21-11-13-5-7-14(20)8-6-13/h5-8,10,12,16H,3-4,9,11H2,1-2H3,(H,21,24)/t16-/m0/s1
InChIKeyWLMGISAVVVMJJB-INIZCTEOSA-N
MW423.47 g/mol
LogP1.42
Rot. Bonds6

About methyl 4-[(2S)-2-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate

methyl 4-[(2S)-2-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (PubChem CID 95063614) has the molecular formula C19H22FN3O5S and a molecular weight of 423.47 g/mol. Its IUPAC name is methyl 4-[(2S)-2-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2S)-2-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
PubChem CID95063614
Molecular FormulaC19H22FN3O5S
Molecular Weight423.47 g/mol
Exact Mass423.13
IUPAC Namemethyl 4-[(2S)-2-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCC[C@H]2C(=O)NCc2ccc(F)cc2)cn1C
InChIInChI=1S/C19H22FN3O5S/c1-22-12-15(10-17(22)19(25)28-2)29(26,27)23-9-3-4-16(23)18(24)21-11-13-5-7-14(20)8-6-13/h5-8,10,12,16H,3-4,9,11H2,1-2H3,(H,21,24)/t16-/m0/s1
InChIKeyWLMGISAVVVMJJB-INIZCTEOSA-N
XLogP1.42
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(2S)-2-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-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

methyl 4-[2-(benzylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53052082
methyl 4-[(2R)-2-(benzylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063629
ethyl 4-[2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53023614
methyl 4-[2-(furan-2-ylmethylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53023574
methyl 4-[2-[(2,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53003997
methyl 4-[(2R)-2-[(2-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 92745952
methyl 1-methyl-4-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 95063632
methyl 4-[(2R)-2-[(4-acetamidophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063624
methyl 4-[(2R)-2-(cycloheptylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063581
1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 24617176
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-2-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(2S)-2-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (CID 95063614) is methyl 4-[(2S)-2-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(2S)-2-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(2S)-2-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N2CCC[C@H]2C(=O)NCc2ccc(F)cc2)cn1C.
What is the InChIKey of methyl 4-[(2S)-2-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The InChIKey is WLMGISAVVVMJJB-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22FN3O5S/c1-22-12-15(10-17(22)19(25)28-2)29(26,27)23-9-3-4-16(23)18(24)21-11-13-5-7-14(20)8-6-13/h5-8,10,12,16H,3-4,9,11H2,1-2H3,(H,21,24)/t16-/m0/s1.
What are the key properties of methyl 4-[(2S)-2-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
methyl 4-[(2S)-2-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-2-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 95063614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).