tert-butyl 4-[2-(2-ethylsulfonylethylcarbamoyl)pyrrol-1-yl]piperidine-1-carboxylate

C19H31N3O5S — CID 56580959

IUPACtert-butyl 4-[2-(2-ethylsulfonylethylcarbamoyl)pyrrol-1-yl]piperidine-1-carboxylate
SMILESCCS(=O)(=O)CCNC(=O)c1cccn1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H31N3O5S/c1-5-28(25,26)14-10-20-17(23)16-7-6-11-22(16)15-8-12-21(13-9-15)18(24)27-19(2,3)4/h6-7,11,15H,5,8-10,12-14H2,1-4H3,(H,20,23)
InChIKeyYGCNSOMZYBTRTG-UHFFFAOYSA-N
MW413.54 g/mol
LogP2.22
Rot. Bonds6

About tert-butyl 4-[2-(2-ethylsulfonylethylcarbamoyl)pyrrol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[2-(2-ethylsulfonylethylcarbamoyl)pyrrol-1-yl]piperidine-1-carboxylate (PubChem CID 56580959) has the molecular formula C19H31N3O5S and a molecular weight of 413.54 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-ethylsulfonylethylcarbamoyl)pyrrol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-ethylsulfonylethylcarbamoyl)pyrrol-1-yl]piperidine-1-carboxylate
PubChem CID56580959
Molecular FormulaC19H31N3O5S
Molecular Weight413.54 g/mol
Exact Mass413.20
IUPAC Nametert-butyl 4-[2-(2-ethylsulfonylethylcarbamoyl)pyrrol-1-yl]piperidine-1-carboxylate
SMILESCCS(=O)(=O)CCNC(=O)c1cccn1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H31N3O5S/c1-5-28(25,26)14-10-20-17(23)16-7-6-11-22(16)15-8-12-21(13-9-15)18(24)27-19(2,3)4/h6-7,11,15H,5,8-10,12-14H2,1-4H3,(H,20,23)
InChIKeyYGCNSOMZYBTRTG-UHFFFAOYSA-N
XLogP2.22
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-ethylsulfonylethyl)-1-piperidin-4-ylpyrrole-2-carboxamide
CID 103810373
tert-butyl 4-[2-[2-(2-methoxyphenoxy)ethylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
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tert-butyl 4-[2-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
CID 56514391
tert-butyl 4-[2-[(2-pyrazol-1-ylphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
CID 56539191
tert-butyl 4-[2-[(4-ethoxy-3-methoxyphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
CID 56513294
tert-butyl 4-[2-[(4-methoxy-3-methylphenyl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
CID 56580198
tert-butyl 4-[2-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
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tert-butyl 4-[2-[4-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]pyrrol-1-yl]piperidine-1-carboxylate
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1-cyclopropyl-N-ethylpyrrole-2-carboxamide
CID 130688583
tert-butyl 4-[2-[(3-morpholin-4-ylphenyl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
CID 56513587
1-cyclopropyl-N-(2-hydroxyethyl)pyrrole-2-carboxamide
CID 43639342
N-(2-amino-2-methylpropyl)-1-cyclopropylpyrrole-2-carboxamide
CID 115303317

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-ethylsulfonylethylcarbamoyl)pyrrol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2-ethylsulfonylethylcarbamoyl)pyrrol-1-yl]piperidine-1-carboxylate (CID 56580959) is tert-butyl 4-[2-(2-ethylsulfonylethylcarbamoyl)pyrrol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2-ethylsulfonylethylcarbamoyl)pyrrol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2-ethylsulfonylethylcarbamoyl)pyrrol-1-yl]piperidine-1-carboxylate is CCS(=O)(=O)CCNC(=O)c1cccn1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(2-ethylsulfonylethylcarbamoyl)pyrrol-1-yl]piperidine-1-carboxylate?
The InChIKey is YGCNSOMZYBTRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O5S/c1-5-28(25,26)14-10-20-17(23)16-7-6-11-22(16)15-8-12-21(13-9-15)18(24)27-19(2,3)4/h6-7,11,15H,5,8-10,12-14H2,1-4H3,(H,20,23).
What are the key properties of tert-butyl 4-[2-(2-ethylsulfonylethylcarbamoyl)pyrrol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-(2-ethylsulfonylethylcarbamoyl)pyrrol-1-yl]piperidine-1-carboxylate has a molecular weight of 413.54 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2-ethylsulfonylethylcarbamoyl)pyrrol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 56580959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).