ethyl 4-[2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate

C21H27N3O6S — CID 53023614

IUPACethyl 4-[2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)NCc2ccc(OC)cc2)cn1C
InChIInChI=1S/C21H27N3O6S/c1-4-30-21(26)19-12-17(14-23(19)2)31(27,28)24-11-5-6-18(24)20(25)22-13-15-7-9-16(29-3)10-8-15/h7-10,12,14,18H,4-6,11,13H2,1-3H3,(H,22,25)
InChIKeyNPXIHPLQRJMFJF-UHFFFAOYSA-N
MW449.53 g/mol
LogP1.68
Rot. Bonds8

About ethyl 4-[2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate

ethyl 4-[2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (PubChem CID 53023614) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is ethyl 4-[2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
PubChem CID53023614
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC Nameethyl 4-[2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)NCc2ccc(OC)cc2)cn1C
InChIInChI=1S/C21H27N3O6S/c1-4-30-21(26)19-12-17(14-23(19)2)31(27,28)24-11-5-6-18(24)20(25)22-13-15-7-9-16(29-3)10-8-15/h7-10,12,14,18H,4-6,11,13H2,1-3H3,(H,22,25)
InChIKeyNPXIHPLQRJMFJF-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

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Related Compounds

ethyl 4-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052653
methyl 4-[(2S)-2-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063614
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-[(2S)-2-[(4-ethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052673
ethyl 4-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53004035
ethyl 1-methyl-4-[(2R)-2-(naphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 93052758
ethyl 1-methyl-4-[2-(2-methylbutan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 53004039
ethyl 4-[(2S)-2-(cyclohexylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93065169
ethyl 4-[(2S)-2-[(2-chloro-4,6-dimethoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052771
(2S)-N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 2311229
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 1468641

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (CID 53023614) is ethyl 4-[2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)NCc2ccc(OC)cc2)cn1C.
What is the InChIKey of ethyl 4-[2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The InChIKey is NPXIHPLQRJMFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-4-30-21(26)19-12-17(14-23(19)2)31(27,28)24-11-5-6-18(24)20(25)22-13-15-7-9-16(29-3)10-8-15/h7-10,12,14,18H,4-6,11,13H2,1-3H3,(H,22,25).
What are the key properties of ethyl 4-[2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
ethyl 4-[2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-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 ethyl 4-[2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 53023614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).