[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C21H30N2O5 — CID 8646557

IUPAC[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESC[C@@H]1C[C@H](C)CN(C(=O)COC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)C1
InChIInChI=1S/C21H30N2O5/c1-14-10-15(2)12-23(11-14)18(24)13-27-19(25)16-6-8-17(9-7-16)22-20(26)28-21(3,4)5/h6-9,14-15H,10-13H2,1-5H3,(H,22,26)/t14-,15+
InChIKeyBVJPVYZSYZRELL-GASCZTMLSA-N
MW390.48 g/mol
LogP3.69
Rot. Bonds4

About [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 8646557) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID8646557
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESC[C@@H]1C[C@H](C)CN(C(=O)COC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)C1
InChIInChI=1S/C21H30N2O5/c1-14-10-15(2)12-23(11-14)18(24)13-27-19(25)16-6-8-17(9-7-16)22-20(26)28-21(3,4)5/h6-9,14-15H,10-13H2,1-5H3,(H,22,26)/t14-,15+
InChIKeyBVJPVYZSYZRELL-GASCZTMLSA-N
XLogP3.69
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate with MolForge

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Related Compounds

tert-butyl N-[4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]carbamate
CID 27554136
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-aminobenzoate
CID 7781195
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2429703
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-(4-methylphenyl)benzoate
CID 23739221
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520859
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 2601982
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 2601978
methyl N-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]phenyl]carbamate
CID 47059933
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2668461
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate
CID 4652070
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2430465
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647180

Frequently Asked Questions

What is the IUPAC name of [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 8646557) is [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is C[C@@H]1C[C@H](C)CN(C(=O)COC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)C1.
What is the InChIKey of [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is BVJPVYZSYZRELL-GASCZTMLSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-14-10-15(2)12-23(11-14)18(24)13-27-19(25)16-6-8-17(9-7-16)22-20(26)28-21(3,4)5/h6-9,14-15H,10-13H2,1-5H3,(H,22,26)/t14-,15+.
What are the key properties of [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 390.48 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 8646557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).