tert-butyl N-[[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidin-4-yl]methyl]carbamate

C23H37N3O4 — CID 175619946

IUPACtert-butyl N-[[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(N2CCC(CNC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H37N3O4/c1-22(2,3)29-20(27)24-15-17-7-9-19(10-8-17)26-13-11-18(12-14-26)16-25-21(28)30-23(4,5)6/h7-10,18H,11-16H2,1-6H3,(H,24,27)(H,25,28)
InChIKeyXGNKKMTZNNUVRK-UHFFFAOYSA-N
MW419.57 g/mol
LogP4.45
Rot. Bonds5

About tert-butyl N-[[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidin-4-yl]methyl]carbamate (PubChem CID 175619946) has the molecular formula C23H37N3O4 and a molecular weight of 419.57 g/mol. Its IUPAC name is tert-butyl N-[[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidin-4-yl]methyl]carbamate
PubChem CID175619946
Molecular FormulaC23H37N3O4
Molecular Weight419.57 g/mol
Exact Mass419.28
IUPAC Nametert-butyl N-[[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(N2CCC(CNC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H37N3O4/c1-22(2,3)29-20(27)24-15-17-7-9-19(10-8-17)26-13-11-18(12-14-26)16-25-21(28)30-23(4,5)6/h7-10,18H,11-16H2,1-6H3,(H,24,27)(H,25,28)
InChIKeyXGNKKMTZNNUVRK-UHFFFAOYSA-N
XLogP4.45
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]carbamate
CID 20801237
ethyl 1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-4-carboxylate
CID 121443369
tert-butyl N-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]carbamate
CID 171652249
tert-butyl N-[[1-(4-amino-3-hydroxyphenyl)piperidin-4-yl]methyl]carbamate
CID 164687599
tert-butyl N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-4-yl]methyl]carbamate
CID 139523978
tert-butyl N-[[(3R)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pyrrolidin-3-yl]methyl]carbamate
CID 87734647
tert-butyl N-[2-[1-(4-bromophenyl)piperidin-4-yl]ethyl]carbamate
CID 86661351
tert-butyl N-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]carbamate
CID 121204851
tert-butyl N-[[4-[4-[4-(trifluoromethoxy)benzoyl]piperidin-1-yl]phenyl]methyl]carbamate
CID 123278626
tert-butyl N-[[4-(2-methylmorpholin-4-yl)phenyl]methyl]carbamate
CID 139523201
tert-butyl N-[[4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoyl]phenyl]methyl]carbamate
CID 166200909
tert-butyl N-[3-oxo-3-[(4-thiomorpholin-4-ylphenyl)methylamino]propyl]carbamate
CID 47059291

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidin-4-yl]methyl]carbamate (CID 175619946) is tert-butyl N-[[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(N2CCC(CNC(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl N-[[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidin-4-yl]methyl]carbamate?
The InChIKey is XGNKKMTZNNUVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O4/c1-22(2,3)29-20(27)24-15-17-7-9-19(10-8-17)26-13-11-18(12-14-26)16-25-21(28)30-23(4,5)6/h7-10,18H,11-16H2,1-6H3,(H,24,27)(H,25,28).
What are the key properties of tert-butyl N-[[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidin-4-yl]methyl]carbamate has a molecular weight of 419.57 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 175619946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).