tert-butyl N-[3-oxo-3-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]methylamino]propyl]carbamate

C21H31N3O7 — CID 108919263

IUPACtert-butyl N-[3-oxo-3-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]methylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCC1CCN(C(=O)c2cc(O)c(O)c(O)c2)CC1
InChIInChI=1S/C21H31N3O7/c1-21(2,3)31-20(30)22-7-4-17(27)23-12-13-5-8-24(9-6-13)19(29)14-10-15(25)18(28)16(26)11-14/h10-11,13,25-26,28H,4-9,12H2,1-3H3,(H,22,30)(H,23,27)
InChIKeyZOYGOMBOTSLCBX-UHFFFAOYSA-N
MW437.49 g/mol
LogP1.69
Rot. Bonds6

About tert-butyl N-[3-oxo-3-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]methylamino]propyl]carbamate

tert-butyl N-[3-oxo-3-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]methylamino]propyl]carbamate (PubChem CID 108919263) has the molecular formula C21H31N3O7 and a molecular weight of 437.49 g/mol. Its IUPAC name is tert-butyl N-[3-oxo-3-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-oxo-3-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]methylamino]propyl]carbamate
PubChem CID108919263
Molecular FormulaC21H31N3O7
Molecular Weight437.49 g/mol
Exact Mass437.22
IUPAC Nametert-butyl N-[3-oxo-3-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]methylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCC1CCN(C(=O)c2cc(O)c(O)c(O)c2)CC1
InChIInChI=1S/C21H31N3O7/c1-21(2,3)31-20(30)22-7-4-17(27)23-12-13-5-8-24(9-6-13)19(29)14-10-15(25)18(28)16(26)11-14/h10-11,13,25-26,28H,4-9,12H2,1-3H3,(H,22,30)(H,23,27)
InChIKeyZOYGOMBOTSLCBX-UHFFFAOYSA-N
XLogP1.69
TPSA148.43 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 51.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[[1-(4-bromobenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919241
tert-butyl N-[3-[[1-(3-fluorobenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919419
tert-butyl N-[3-oxo-3-[[1-(4-phenylbenzoyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919215
tert-butyl N-[3-[[1-(3-methoxybenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919237
tert-butyl N-[3-oxo-3-[[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919405
tert-butyl N-[3-oxo-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919197
tert-butyl N-[3-[[1-(cyclopentanecarbonyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919505
tert-butyl N-[3-[[1-(cyclohexanecarbonyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919227
tert-butyl N-[[1-(3,5-dichloro-4-methoxybenzoyl)piperidin-4-yl]methyl]carbamate
CID 47089868
tert-butyl N-[3-[[1-(2,2-diphenylacetyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919219
tert-butyl N-[3-[[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919451
tert-butyl N-[3-oxo-3-[[1-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919297

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-oxo-3-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-oxo-3-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]methylamino]propyl]carbamate (CID 108919263) is tert-butyl N-[3-oxo-3-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-oxo-3-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-oxo-3-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]methylamino]propyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NCC1CCN(C(=O)c2cc(O)c(O)c(O)c2)CC1.
What is the InChIKey of tert-butyl N-[3-oxo-3-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]methylamino]propyl]carbamate?
The InChIKey is ZOYGOMBOTSLCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O7/c1-21(2,3)31-20(30)22-7-4-17(27)23-12-13-5-8-24(9-6-13)19(29)14-10-15(25)18(28)16(26)11-14/h10-11,13,25-26,28H,4-9,12H2,1-3H3,(H,22,30)(H,23,27).
What are the key properties of tert-butyl N-[3-oxo-3-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]methylamino]propyl]carbamate?
tert-butyl N-[3-oxo-3-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]methylamino]propyl]carbamate has a molecular weight of 437.49 g/mol, XLogP of 1.69, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-oxo-3-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]methylamino]propyl]carbamate is sourced from PubChem (CID 108919263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).