ethyl 1-[2-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]piperidine-3-carboxylate

C15H27BrN2O6S — CID 43811209

IUPACethyl 1-[2-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)N(CCBr)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H27BrN2O6S/c1-5-23-13(19)12-7-6-9-17(11-12)25(21,22)18(10-8-16)14(20)24-15(2,3)4/h12H,5-11H2,1-4H3
InChIKeyFNHJLBDFJKVOOH-UHFFFAOYSA-N
MW443.36 g/mol
LogP2.14
Rot. Bonds6

About ethyl 1-[2-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]piperidine-3-carboxylate

ethyl 1-[2-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]piperidine-3-carboxylate (PubChem CID 43811209) has the molecular formula C15H27BrN2O6S and a molecular weight of 443.36 g/mol. Its IUPAC name is ethyl 1-[2-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]piperidine-3-carboxylate
PubChem CID43811209
Molecular FormulaC15H27BrN2O6S
Molecular Weight443.36 g/mol
Exact Mass442.08
IUPAC Nameethyl 1-[2-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)N(CCBr)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H27BrN2O6S/c1-5-23-13(19)12-7-6-9-17(11-12)25(21,22)18(10-8-16)14(20)24-15(2,3)4/h12H,5-11H2,1-4H3
InChIKeyFNHJLBDFJKVOOH-UHFFFAOYSA-N
XLogP2.14
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.36
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-1-tert-butylsulfonylpiperidine-3-carboxylate
CID 115536187
ethyl (3R)-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxylate
CID 81318780
2-[(3-ethoxycarbonylpiperidin-1-yl)sulfonyl-methylamino]acetic acid
CID 43173165
ethyl 1-[azetidin-3-yl(methyl)sulfamoyl]piperidine-3-carboxylate
CID 66186180
ethyl (3S)-1-(methylsulfonylmethylsulfonyl)piperidine-3-carboxylate
CID 82843374
ethyl (3S)-1-[(2-bromophenyl)methyl-methylsulfamoyl]piperidine-3-carboxylate
CID 51939551
ethyl 1-(2-hydroxyphenyl)sulfonylpiperidine-3-carboxylate
CID 81239319
ethyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 81307471
ethyl 1-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpiperidine-3-carboxylate
CID 79031630
ethyl 1-(3-amino-4-methylpyrrolidin-1-yl)sulfonylpiperidine-3-carboxylate
CID 103576447
ethyl 1-[(2-hydroxy-2-methylbutyl)sulfamoyl]piperidine-3-carboxylate
CID 65112821
ethyl 1-(2-hydroxyethylsulfamoyl)piperidine-3-carboxylate
CID 43502024

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]piperidine-3-carboxylate (CID 43811209) is ethyl 1-[2-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)N(CCBr)C(=O)OC(C)(C)C)C1.
What is the InChIKey of ethyl 1-[2-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]piperidine-3-carboxylate?
The InChIKey is FNHJLBDFJKVOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27BrN2O6S/c1-5-23-13(19)12-7-6-9-17(11-12)25(21,22)18(10-8-16)14(20)24-15(2,3)4/h12H,5-11H2,1-4H3.
What are the key properties of ethyl 1-[2-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]piperidine-3-carboxylate?
ethyl 1-[2-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]piperidine-3-carboxylate has a molecular weight of 443.36 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]piperidine-3-carboxylate is sourced from PubChem (CID 43811209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).