tert-butyl N-[[2-(1-adamantyl)-1,3-oxazol-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

C24H37N3O5 — CID 139257076

IUPACtert-butyl N-[[2-(1-adamantyl)-1,3-oxazol-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(Cc1cnc(C23CC4CC(CC(C4)C2)C3)o1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H37N3O5/c1-22(2,3)31-20(28)26-27(21(29)32-23(4,5)6)14-18-13-25-19(30-18)24-10-15-7-16(11-24)9-17(8-15)12-24/h13,15-17H,7-12,14H2,1-6H3,(H,26,28)
InChIKeyCICQATJLZJCHAP-UHFFFAOYSA-N
MW447.58 g/mol
LogP5.32
Rot. Bonds3

About tert-butyl N-[[2-(1-adamantyl)-1,3-oxazol-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

tert-butyl N-[[2-(1-adamantyl)-1,3-oxazol-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 139257076) has the molecular formula C24H37N3O5 and a molecular weight of 447.58 g/mol. Its IUPAC name is tert-butyl N-[[2-(1-adamantyl)-1,3-oxazol-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(1-adamantyl)-1,3-oxazol-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
PubChem CID139257076
Molecular FormulaC24H37N3O5
Molecular Weight447.58 g/mol
Exact Mass447.27
IUPAC Nametert-butyl N-[[2-(1-adamantyl)-1,3-oxazol-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(Cc1cnc(C23CC4CC(CC(C4)C2)C3)o1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H37N3O5/c1-22(2,3)31-20(28)26-27(21(29)32-23(4,5)6)14-18-13-25-19(30-18)24-10-15-7-16(11-24)9-17(8-15)12-24/h13,15-17H,7-12,14H2,1-6H3,(H,26,28)
InChIKeyCICQATJLZJCHAP-UHFFFAOYSA-N
XLogP5.32
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[2-(1-adamantyl)-1,3-oxazol-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate with MolForge

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Related Compounds

tert-butyl N-[(4-fluorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 86280094
propan-2-yl N-[(2-tert-butyl-1,3-oxazol-5-yl)methyl]-N-(propan-2-yloxycarbonylamino)carbamate
CID 102289136
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-(1-methylpyrazol-4-yl)carbamate
CID 11426954
tert-butyl N-(1-adamantylamino)carbamate
CID 57256539
methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethanedithioate
CID 15039934
tert-butyl N-benzyl-N-(methylamino)carbamate
CID 54080380
tert-butyl N-(1-adamantyl)-N-phenylcarbamate
CID 135063861
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[[4-(4-oxo-3-phenylmethoxypyran-2-yl)-1,3-thiazol-5-yl]methyl]carbamate
CID 130406549
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
tert-butyl N-[[(3R)-6-chlorospiro[3H-furo[3,2-b]pyridine-2,1'-cyclopropane]-3-yl]methyl]carbamate
CID 175812333
tert-butyl N-[[2-(5-ethyl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]methyl]carbamate
CID 158874937

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(1-adamantyl)-1,3-oxazol-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The IUPAC name of tert-butyl N-[[2-(1-adamantyl)-1,3-oxazol-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 139257076) is tert-butyl N-[[2-(1-adamantyl)-1,3-oxazol-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(1-adamantyl)-1,3-oxazol-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The canonical SMILES for tert-butyl N-[[2-(1-adamantyl)-1,3-oxazol-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is CC(C)(C)OC(=O)NN(Cc1cnc(C23CC4CC(CC(C4)C2)C3)o1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-(1-adamantyl)-1,3-oxazol-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The InChIKey is CICQATJLZJCHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O5/c1-22(2,3)31-20(28)26-27(21(29)32-23(4,5)6)14-18-13-25-19(30-18)24-10-15-7-16(11-24)9-17(8-15)12-24/h13,15-17H,7-12,14H2,1-6H3,(H,26,28).
What are the key properties of tert-butyl N-[[2-(1-adamantyl)-1,3-oxazol-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
tert-butyl N-[[2-(1-adamantyl)-1,3-oxazol-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 447.58 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(1-adamantyl)-1,3-oxazol-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 139257076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).