tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-phenylpiperidin-4-yl)carbamate

C21H33N3O4 — CID 139535435

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-phenylpiperidin-4-yl)carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C1(c2ccccc2)CCNCC1
InChIInChI=1S/C21H33N3O4/c1-19(2,3)27-17(25)23-24(18(26)28-20(4,5)6)21(12-14-22-15-13-21)16-10-8-7-9-11-16/h7-11,22H,12-15H2,1-6H3,(H,23,25)
InChIKeyCFOQPWPVPAGJCH-UHFFFAOYSA-N
MW391.51 g/mol
LogP3.94
Rot. Bonds2

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-phenylpiperidin-4-yl)carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-phenylpiperidin-4-yl)carbamate (PubChem CID 139535435) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-phenylpiperidin-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-phenylpiperidin-4-yl)carbamate
PubChem CID139535435
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-phenylpiperidin-4-yl)carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C1(c2ccccc2)CCNCC1
InChIInChI=1S/C21H33N3O4/c1-19(2,3)27-17(25)23-24(18(26)28-20(4,5)6)21(12-14-22-15-13-21)16-10-8-7-9-11-16/h7-11,22H,12-15H2,1-6H3,(H,23,25)
InChIKeyCFOQPWPVPAGJCH-UHFFFAOYSA-N
XLogP3.94
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.94
H-Bond Donors ≤ 52
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-methylpiperidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 139535988
tert-butyl N-methyl-N-(4-pyridin-3-ylpiperidin-4-yl)carbamate
CID 121230488
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(3-pyridin-4-yl-1-bicyclo[1.1.1]pentanyl)carbamate
CID 138971197
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[2-(phenylmethoxyamino)-1-pyridin-3-ylcyclohex-2-en-1-yl]carbamate
CID 57302994
tert-butyl N-(3,3-difluoro-1-phenylcyclobutyl)carbamate
CID 171921911
tert-butyl N-(2-acetyl-3-oxo-1H-inden-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 122233072
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 138971192
4-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) butanedioate
CID 167316030
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-oxo-3-phenylmethoxy-1H-indol-3-yl)carbamate
CID 135027349
tert-butyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-[(4-phenylpiperidin-4-yl)methyl]carbamate
CID 142145885
tert-butyl N-[[(1R,5S)-6-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate
CID 170430375
tert-butyl N-(1-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 11210057

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-phenylpiperidin-4-yl)carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-phenylpiperidin-4-yl)carbamate (CID 139535435) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-phenylpiperidin-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-phenylpiperidin-4-yl)carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-phenylpiperidin-4-yl)carbamate is CC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C1(c2ccccc2)CCNCC1.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-phenylpiperidin-4-yl)carbamate?
The InChIKey is CFOQPWPVPAGJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-19(2,3)27-17(25)23-24(18(26)28-20(4,5)6)21(12-14-22-15-13-21)16-10-8-7-9-11-16/h7-11,22H,12-15H2,1-6H3,(H,23,25).
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-phenylpiperidin-4-yl)carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-phenylpiperidin-4-yl)carbamate has a molecular weight of 391.51 g/mol, XLogP of 3.94, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-phenylpiperidin-4-yl)carbamate is sourced from PubChem (CID 139535435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).