[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate

C18H26N2O5S — CID 46811098

IUPAC[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
SMILESCC(C)NC(=O)C(C)OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H26N2O5S/c1-13(2)19-17(21)14(3)25-18(22)15-9-11-20(12-10-15)26(23,24)16-7-5-4-6-8-16/h4-8,13-15H,9-12H2,1-3H3,(H,19,21)
InChIKeyJGVIMTOTLMZICD-UHFFFAOYSA-N
MW382.48 g/mol
LogP1.54
Rot. Bonds6

About [1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate

[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate (PubChem CID 46811098) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is [1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
PubChem CID46811098
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
SMILESCC(C)NC(=O)C(C)OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H26N2O5S/c1-13(2)19-17(21)14(3)25-18(22)15-9-11-20(12-10-15)26(23,24)16-7-5-4-6-8-16/h4-8,13-15H,9-12H2,1-3H3,(H,19,21)
InChIKeyJGVIMTOTLMZICD-UHFFFAOYSA-N
XLogP1.54
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 42899444
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate
CID 9487220
[1-[(1,1-dioxothiolan-3-yl)amino]-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 45354792
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 42979106
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 42899440
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 46622331
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 46811219
[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 41153023
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739772
[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602992
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 41049424
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 8940223

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate?
The IUPAC name of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate (CID 46811098) is [1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for [1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate?
The canonical SMILES for [1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate is CC(C)NC(=O)C(C)OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate?
The InChIKey is JGVIMTOTLMZICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-13(2)19-17(21)14(3)25-18(22)15-9-11-20(12-10-15)26(23,24)16-7-5-4-6-8-16/h4-8,13-15H,9-12H2,1-3H3,(H,19,21).
What are the key properties of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate?
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate has a molecular weight of 382.48 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 46811098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).