tert-butyl N-(1-benzyl-4-methylpiperidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

C23H37N3O4 — CID 139535988

IUPACtert-butyl N-(1-benzyl-4-methylpiperidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C1(C)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H37N3O4/c1-21(2,3)29-19(27)24-26(20(28)30-22(4,5)6)23(7)13-15-25(16-14-23)17-18-11-9-8-10-12-18/h8-12H,13-17H2,1-7H3,(H,24,27)
InChIKeyRVKFMQAIHGDWLF-UHFFFAOYSA-N
MW419.57 g/mol
LogP4.72
Rot. Bonds3

About tert-butyl N-(1-benzyl-4-methylpiperidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

tert-butyl N-(1-benzyl-4-methylpiperidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 139535988) has the molecular formula C23H37N3O4 and a molecular weight of 419.57 g/mol. Its IUPAC name is tert-butyl N-(1-benzyl-4-methylpiperidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-benzyl-4-methylpiperidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
PubChem CID139535988
Molecular FormulaC23H37N3O4
Molecular Weight419.57 g/mol
Exact Mass419.28
IUPAC Nametert-butyl N-(1-benzyl-4-methylpiperidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C1(C)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H37N3O4/c1-21(2,3)29-19(27)24-26(20(28)30-22(4,5)6)23(7)13-15-25(16-14-23)17-18-11-9-8-10-12-18/h8-12H,13-17H2,1-7H3,(H,24,27)
InChIKeyRVKFMQAIHGDWLF-UHFFFAOYSA-N
XLogP4.72
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]carbamate
CID 59332945
methyl 2-[1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]acetate
CID 164729551
tert-butyl N-[1-benzyl-4-(2,4-difluorophenyl)piperidin-4-yl]carbamate
CID 166070730
tert-butyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate;ethane
CID 177011643
methyl 2-[(1-benzylpiperidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 67597365
tert-butyl N-[[1-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]methyl]carbamate
CID 18430867
tert-butyl N-[(1-benzyl-4-pyridin-2-ylpiperidin-4-yl)methyl]carbamate
CID 127264024
tert-butyl 2-amino-2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate
CID 69414976
hydroxymethyl 1-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pyrrolidine-3-carboxylate
CID 137378711
tert-butyl N-(3-benzyl-5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)carbamate
CID 139713311
tert-butyl N-[[(3R,4S)-1-benzyl-3,4-dihydroxypiperidin-4-yl]methyl]carbamate
CID 125130365
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-phenylpiperidin-4-yl)carbamate
CID 139535435

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-benzyl-4-methylpiperidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The IUPAC name of tert-butyl N-(1-benzyl-4-methylpiperidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 139535988) is tert-butyl N-(1-benzyl-4-methylpiperidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.
What is the SMILES notation for tert-butyl N-(1-benzyl-4-methylpiperidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The canonical SMILES for tert-butyl N-(1-benzyl-4-methylpiperidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is CC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C1(C)CCN(Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-(1-benzyl-4-methylpiperidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The InChIKey is RVKFMQAIHGDWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O4/c1-21(2,3)29-19(27)24-26(20(28)30-22(4,5)6)23(7)13-15-25(16-14-23)17-18-11-9-8-10-12-18/h8-12H,13-17H2,1-7H3,(H,24,27).
What are the key properties of tert-butyl N-(1-benzyl-4-methylpiperidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
tert-butyl N-(1-benzyl-4-methylpiperidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 419.57 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-benzyl-4-methylpiperidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 139535988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).