ethyl 1-methyl-4-[2-(2-methylbutan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate

C18H29N3O5S — CID 53004039

IUPACethyl 1-methyl-4-[2-(2-methylbutan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)NC(C)(C)CC)cn1C
InChIInChI=1S/C18H29N3O5S/c1-6-18(3,4)19-16(22)14-9-8-10-21(14)27(24,25)13-11-15(20(5)12-13)17(23)26-7-2/h11-12,14H,6-10H2,1-5H3,(H,19,22)
InChIKeyYFGKVLOQPSDFIU-UHFFFAOYSA-N
MW399.51 g/mol
LogP1.66
Rot. Bonds7

About ethyl 1-methyl-4-[2-(2-methylbutan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate

ethyl 1-methyl-4-[2-(2-methylbutan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate (PubChem CID 53004039) has the molecular formula C18H29N3O5S and a molecular weight of 399.51 g/mol. Its IUPAC name is ethyl 1-methyl-4-[2-(2-methylbutan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-[2-(2-methylbutan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
PubChem CID53004039
Molecular FormulaC18H29N3O5S
Molecular Weight399.51 g/mol
Exact Mass399.18
IUPAC Nameethyl 1-methyl-4-[2-(2-methylbutan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)NC(C)(C)CC)cn1C
InChIInChI=1S/C18H29N3O5S/c1-6-18(3,4)19-16(22)14-9-8-10-21(14)27(24,25)13-11-15(20(5)12-13)17(23)26-7-2/h11-12,14H,6-10H2,1-5H3,(H,19,22)
InChIKeyYFGKVLOQPSDFIU-UHFFFAOYSA-N
XLogP1.66
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53004035
ethyl 4-[(2S)-2-(cyclohexylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93065169
ethyl 4-[(2S)-2-[(4-ethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052673
ethyl 4-[(2R)-2-[(3-bromophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063693
ethyl 4-[2-[(3-chloro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53023623
ethyl 4-[(2S)-2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063662
ethyl 4-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052653
ethyl 4-[2-[(3-acetylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53052102
ethyl 4-[2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53023614
ethyl 4-[(2R)-2-[(5-chloro-2-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052662
ethyl 1-methyl-4-[(2R)-2-(naphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 93052758
ethyl 4-[(2R)-2-[(3-chlorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052654

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-[2-(2-methylbutan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate?
The IUPAC name of ethyl 1-methyl-4-[2-(2-methylbutan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate (CID 53004039) is ethyl 1-methyl-4-[2-(2-methylbutan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-[2-(2-methylbutan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-[2-(2-methylbutan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate is CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)NC(C)(C)CC)cn1C.
What is the InChIKey of ethyl 1-methyl-4-[2-(2-methylbutan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate?
The InChIKey is YFGKVLOQPSDFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O5S/c1-6-18(3,4)19-16(22)14-9-8-10-21(14)27(24,25)13-11-15(20(5)12-13)17(23)26-7-2/h11-12,14H,6-10H2,1-5H3,(H,19,22).
What are the key properties of ethyl 1-methyl-4-[2-(2-methylbutan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate?
ethyl 1-methyl-4-[2-(2-methylbutan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate has a molecular weight of 399.51 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-[2-(2-methylbutan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate is sourced from PubChem (CID 53004039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).