tert-butyl 4-[2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]anilino]piperidine-1-carboxylate

C21H32N4O5S — CID 168680548

IUPACtert-butyl 4-[2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]anilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccccc2N2CC(CS(N)(=O)=O)CC2=O)CC1
InChIInChI=1S/C21H32N4O5S/c1-21(2,3)30-20(27)24-10-8-16(9-11-24)23-17-6-4-5-7-18(17)25-13-15(12-19(25)26)14-31(22,28)29/h4-7,15-16,23H,8-14H2,1-3H3,(H2,22,28,29)
InChIKeyJIDFNAKBJVTXCU-UHFFFAOYSA-N
MW452.58 g/mol
LogP2.14
Rot. Bonds5

About tert-butyl 4-[2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]anilino]piperidine-1-carboxylate

tert-butyl 4-[2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]anilino]piperidine-1-carboxylate (PubChem CID 168680548) has the molecular formula C21H32N4O5S and a molecular weight of 452.58 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]anilino]piperidine-1-carboxylate
PubChem CID168680548
Molecular FormulaC21H32N4O5S
Molecular Weight452.58 g/mol
Exact Mass452.21
IUPAC Nametert-butyl 4-[2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]anilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccccc2N2CC(CS(N)(=O)=O)CC2=O)CC1
InChIInChI=1S/C21H32N4O5S/c1-21(2,3)30-20(27)24-10-8-16(9-11-24)23-17-6-4-5-7-18(17)25-13-15(12-19(25)26)14-31(22,28)29/h4-7,15-16,23H,8-14H2,1-3H3,(H2,22,28,29)
InChIKeyJIDFNAKBJVTXCU-UHFFFAOYSA-N
XLogP2.14
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[2-(4-hydroxy-2-oxopyrrolidin-1-yl)anilino]piperidine-1-carboxylate
CID 168701779
tert-butyl 4-[2-(4-ethynyl-2-oxopyrrolidin-1-yl)anilino]piperidine-1-carboxylate
CID 168500234
tert-butyl 3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]pyrrolidine-1-carboxylate
CID 168680158
tert-butyl 4-[(4-aminonaphthalen-1-yl)amino]piperidine-1-carboxylate
CID 130377904
tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate
CID 71623656
tert-butyl 4-[2-(1-hydroxyethyl)anilino]piperidine-1-carboxylate
CID 57248020
tert-butyl 4-(2-ethenyl-3-methoxyanilino)piperidine-1-carboxylate
CID 171103346
tert-butyl 4-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 168503568
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
tert-butyl 4-[(2-ethyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 138472256
tert-butyl 4-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]piperidine-1-carboxylate
CID 67225879
tert-butyl 4-[(4-aminophenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256090

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]anilino]piperidine-1-carboxylate (CID 168680548) is tert-butyl 4-[2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]anilino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ccccc2N2CC(CS(N)(=O)=O)CC2=O)CC1.
What is the InChIKey of tert-butyl 4-[2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]anilino]piperidine-1-carboxylate?
The InChIKey is JIDFNAKBJVTXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O5S/c1-21(2,3)30-20(27)24-10-8-16(9-11-24)23-17-6-4-5-7-18(17)25-13-15(12-19(25)26)14-31(22,28)29/h4-7,15-16,23H,8-14H2,1-3H3,(H2,22,28,29).
What are the key properties of tert-butyl 4-[2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]anilino]piperidine-1-carboxylate?
tert-butyl 4-[2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]anilino]piperidine-1-carboxylate has a molecular weight of 452.58 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]anilino]piperidine-1-carboxylate is sourced from PubChem (CID 168680548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).