tert-butyl N-[[4-(bicyclo[2.2.2]octane-1-carbonylamino)phenyl]methyl]carbamate

C21H30N2O3 — CID 175843419

IUPACtert-butyl N-[[4-(bicyclo[2.2.2]octane-1-carbonylamino)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(NC(=O)C23CCC(CC2)CC3)cc1
InChIInChI=1S/C21H30N2O3/c1-20(2,3)26-19(25)22-14-16-4-6-17(7-5-16)23-18(24)21-11-8-15(9-12-21)10-13-21/h4-7,15H,8-14H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyREPVAHVJNMONOA-UHFFFAOYSA-N
MW358.48 g/mol
LogP4.62
Rot. Bonds4

About tert-butyl N-[[4-(bicyclo[2.2.2]octane-1-carbonylamino)phenyl]methyl]carbamate

tert-butyl N-[[4-(bicyclo[2.2.2]octane-1-carbonylamino)phenyl]methyl]carbamate (PubChem CID 175843419) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is tert-butyl N-[[4-(bicyclo[2.2.2]octane-1-carbonylamino)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(bicyclo[2.2.2]octane-1-carbonylamino)phenyl]methyl]carbamate
PubChem CID175843419
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Nametert-butyl N-[[4-(bicyclo[2.2.2]octane-1-carbonylamino)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(NC(=O)C23CCC(CC2)CC3)cc1
InChIInChI=1S/C21H30N2O3/c1-20(2,3)26-19(25)22-14-16-4-6-17(7-5-16)23-18(24)21-11-8-15(9-12-21)10-13-21/h4-7,15H,8-14H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyREPVAHVJNMONOA-UHFFFAOYSA-N
XLogP4.62
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 108920619
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tert-butyl N-[[4-(3-hydroxypropylamino)phenyl]methyl]carbamate
CID 82539735
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tert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate
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tert-butyl N-[[4-(hexanoylamino)phenyl]methyl]carbamate
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tert-butyl N-[[4-(aminosulfanylamino)phenyl]methyl]carbamate
CID 142539793
tert-butyl N-[3-[[4-[(2-cyclopentylacetyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920684
tert-butyl N-[[4-[[(3R)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.1.1]hexane-1-carbonyl]amino]phenyl]methyl]carbamate
CID 166477091
tert-butyl N-[4-[(cycloheptylamino)methyl]phenyl]carbamate
CID 107239571
tert-butyl N-[4-[(cyclohexylamino)methyl]phenyl]carbamate
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tert-butyl N-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]carbamate
CID 54015016

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(bicyclo[2.2.2]octane-1-carbonylamino)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(bicyclo[2.2.2]octane-1-carbonylamino)phenyl]methyl]carbamate (CID 175843419) is tert-butyl N-[[4-(bicyclo[2.2.2]octane-1-carbonylamino)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(bicyclo[2.2.2]octane-1-carbonylamino)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(bicyclo[2.2.2]octane-1-carbonylamino)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(NC(=O)C23CCC(CC2)CC3)cc1.
What is the InChIKey of tert-butyl N-[[4-(bicyclo[2.2.2]octane-1-carbonylamino)phenyl]methyl]carbamate?
The InChIKey is REPVAHVJNMONOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-20(2,3)26-19(25)22-14-16-4-6-17(7-5-16)23-18(24)21-11-8-15(9-12-21)10-13-21/h4-7,15H,8-14H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of tert-butyl N-[[4-(bicyclo[2.2.2]octane-1-carbonylamino)phenyl]methyl]carbamate?
tert-butyl N-[[4-(bicyclo[2.2.2]octane-1-carbonylamino)phenyl]methyl]carbamate has a molecular weight of 358.48 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(bicyclo[2.2.2]octane-1-carbonylamino)phenyl]methyl]carbamate is sourced from PubChem (CID 175843419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).