tert-butyl N-[3-(4-formylphenoxy)-1-bicyclo[1.1.1]pentanyl]carbamate

C17H21NO4 — CID 168861673

IUPACtert-butyl N-[3-(4-formylphenoxy)-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCC(C)(C)OC(=O)NC12CC(Oc3ccc(C=O)cc3)(C1)C2
InChIInChI=1S/C17H21NO4/c1-15(2,3)22-14(20)18-16-9-17(10-16,11-16)21-13-6-4-12(8-19)5-7-13/h4-8H,9-11H2,1-3H3,(H,18,20)
InChIKeyYGLKBJQHXYMKIY-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.08
Rot. Bonds4

About tert-butyl N-[3-(4-formylphenoxy)-1-bicyclo[1.1.1]pentanyl]carbamate

tert-butyl N-[3-(4-formylphenoxy)-1-bicyclo[1.1.1]pentanyl]carbamate (PubChem CID 168861673) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is tert-butyl N-[3-(4-formylphenoxy)-1-bicyclo[1.1.1]pentanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-formylphenoxy)-1-bicyclo[1.1.1]pentanyl]carbamate
PubChem CID168861673
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nametert-butyl N-[3-(4-formylphenoxy)-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCC(C)(C)OC(=O)NC12CC(Oc3ccc(C=O)cc3)(C1)C2
InChIInChI=1S/C17H21NO4/c1-15(2,3)22-14(20)18-16-9-17(10-16,11-16)21-13-6-4-12(8-19)5-7-13/h4-8H,9-11H2,1-3H3,(H,18,20)
InChIKeyYGLKBJQHXYMKIY-UHFFFAOYSA-N
XLogP3.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl] formate
CID 168724937
tert-butyl N-[4-(4-formylphenoxy)cyclohexyl]carbamate
CID 164574099
[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl] methanesulfonate
CID 175968512
methyl 1-(4-formylphenoxy)cyclopropane-1-carboxylate
CID 97034337
tert-butyl N-(4-formylphenyl)sulfonylcarbamate
CID 146669883
tert-butyl 2-(4-formylphenoxy)acetate
CID 639902
tert-butyl N-[(4-formylphenyl)methyl]carbamate;molecular hydrogen
CID 143920464
tert-butyl N-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 138106118
tert-butyl N-[4-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 22563949
tert-butyl prop-2-enoate;terephthalaldehyde
CID 174337591
tert-butyl 3-(4-formylphenyl)prop-2-enoate
CID 54147604
tert-butyl N-(4-amino-1-bicyclo[2.2.1]heptanyl)carbamate;hydrochloride
CID 134819026

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-formylphenoxy)-1-bicyclo[1.1.1]pentanyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-formylphenoxy)-1-bicyclo[1.1.1]pentanyl]carbamate (CID 168861673) is tert-butyl N-[3-(4-formylphenoxy)-1-bicyclo[1.1.1]pentanyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-formylphenoxy)-1-bicyclo[1.1.1]pentanyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-formylphenoxy)-1-bicyclo[1.1.1]pentanyl]carbamate is CC(C)(C)OC(=O)NC12CC(Oc3ccc(C=O)cc3)(C1)C2.
What is the InChIKey of tert-butyl N-[3-(4-formylphenoxy)-1-bicyclo[1.1.1]pentanyl]carbamate?
The InChIKey is YGLKBJQHXYMKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-15(2,3)22-14(20)18-16-9-17(10-16,11-16)21-13-6-4-12(8-19)5-7-13/h4-8H,9-11H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[3-(4-formylphenoxy)-1-bicyclo[1.1.1]pentanyl]carbamate?
tert-butyl N-[3-(4-formylphenoxy)-1-bicyclo[1.1.1]pentanyl]carbamate has a molecular weight of 303.36 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-formylphenoxy)-1-bicyclo[1.1.1]pentanyl]carbamate is sourced from PubChem (CID 168861673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).