tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(3-pyridin-4-yl-1-bicyclo[1.1.1]pentanyl)carbamate

C20H29N3O4 — CID 138971197

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(3-pyridin-4-yl-1-bicyclo[1.1.1]pentanyl)carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C12CC(c3ccncc3)(C1)C2
InChIInChI=1S/C20H29N3O4/c1-17(2,3)26-15(24)22-23(16(25)27-18(4,5)6)20-11-19(12-20,13-20)14-7-9-21-10-8-14/h7-10H,11-13H2,1-6H3,(H,22,24)
InChIKeyCAZHYTJMEFHKKX-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.93
Rot. Bonds2

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(3-pyridin-4-yl-1-bicyclo[1.1.1]pentanyl)carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(3-pyridin-4-yl-1-bicyclo[1.1.1]pentanyl)carbamate (PubChem CID 138971197) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(3-pyridin-4-yl-1-bicyclo[1.1.1]pentanyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(3-pyridin-4-yl-1-bicyclo[1.1.1]pentanyl)carbamate
PubChem CID138971197
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(3-pyridin-4-yl-1-bicyclo[1.1.1]pentanyl)carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C12CC(c3ccncc3)(C1)C2
InChIInChI=1S/C20H29N3O4/c1-17(2,3)26-15(24)22-23(16(25)27-18(4,5)6)20-11-19(12-20,13-20)14-7-9-21-10-8-14/h7-10H,11-13H2,1-6H3,(H,22,24)
InChIKeyCAZHYTJMEFHKKX-UHFFFAOYSA-N
XLogP3.93
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.93
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-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 138971192
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-phenylpiperidin-4-yl)carbamate
CID 139535435
tert-butyl N-isoquinolin-7-yl-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 139593165
tert-butyl N-acetyl-N-pyridin-4-ylcarbamate
CID 69108647
tert-butyl N-(1-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 11210057
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-quinoxalin-6-ylcarbamate
CID 155304905
tert-butyl N-(1-benzyl-4-methylpiperidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 139535988
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)carbamate
CID 176836274
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[2-(phenylmethoxyamino)-1-pyridin-3-ylcyclohex-2-en-1-yl]carbamate
CID 57302994
methyl (1R)-1-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-oxocyclopentane-1-carboxylate
CID 134954351
tert-butyl N-methyl-N-(1-pyridin-4-ylethyl)carbamate
CID 63789575

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(3-pyridin-4-yl-1-bicyclo[1.1.1]pentanyl)carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(3-pyridin-4-yl-1-bicyclo[1.1.1]pentanyl)carbamate (CID 138971197) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(3-pyridin-4-yl-1-bicyclo[1.1.1]pentanyl)carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(3-pyridin-4-yl-1-bicyclo[1.1.1]pentanyl)carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(3-pyridin-4-yl-1-bicyclo[1.1.1]pentanyl)carbamate is CC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C12CC(c3ccncc3)(C1)C2.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(3-pyridin-4-yl-1-bicyclo[1.1.1]pentanyl)carbamate?
The InChIKey is CAZHYTJMEFHKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-17(2,3)26-15(24)22-23(16(25)27-18(4,5)6)20-11-19(12-20,13-20)14-7-9-21-10-8-14/h7-10H,11-13H2,1-6H3,(H,22,24).
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(3-pyridin-4-yl-1-bicyclo[1.1.1]pentanyl)carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(3-pyridin-4-yl-1-bicyclo[1.1.1]pentanyl)carbamate has a molecular weight of 375.47 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 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-(3-pyridin-4-yl-1-bicyclo[1.1.1]pentanyl)carbamate is sourced from PubChem (CID 138971197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).