tert-butyl 5-(4-isocyanatophenyl)azocane-1-carboxylate

C19H26N2O3 — CID 163955453

IUPACtert-butyl 5-(4-isocyanatophenyl)azocane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccc(N=C=O)cc2)CCC1
InChIInChI=1S/C19H26N2O3/c1-19(2,3)24-18(23)21-12-4-6-15(7-5-13-21)16-8-10-17(11-9-16)20-14-22/h8-11,15H,4-7,12-13H2,1-3H3
InChIKeySCYHMVKMBQALEE-UHFFFAOYSA-N
MW330.43 g/mol
LogP4.55
Rot. Bonds2

About tert-butyl 5-(4-isocyanatophenyl)azocane-1-carboxylate

tert-butyl 5-(4-isocyanatophenyl)azocane-1-carboxylate (PubChem CID 163955453) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl 5-(4-isocyanatophenyl)azocane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-isocyanatophenyl)azocane-1-carboxylate
PubChem CID163955453
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Nametert-butyl 5-(4-isocyanatophenyl)azocane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccc(N=C=O)cc2)CCC1
InChIInChI=1S/C19H26N2O3/c1-19(2,3)24-18(23)21-12-4-6-15(7-5-13-21)16-8-10-17(11-9-16)20-14-22/h8-11,15H,4-7,12-13H2,1-3H3
InChIKeySCYHMVKMBQALEE-UHFFFAOYSA-N
XLogP4.55
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-(4-isocyanatophenyl)pyrrolidine-1-carboxylate
CID 87320464
tert-butyl 4-[(4-isocyanatoanilino)methyl]piperidine-1-carboxylate
CID 169354641
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 7-isocyanato-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 169354113
tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate
CID 168512802
tert-butyl 3-(4-nitrosophenyl)azetidine-1-carboxylate
CID 177364546
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl 3-(5-isocyanato-3-pyridinyl)pyrrolidine-1-carboxylate
CID 115052584
tert-butyl 3-(3-isocyanatophenoxy)piperidine-1-carboxylate
CID 169354657
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
tert-butyl 4-[4-(2-oxopropyl)phenyl]piperidine-1-carboxylate
CID 89449291
tert-butyl 4-[4-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 90737093

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-isocyanatophenyl)azocane-1-carboxylate?
The IUPAC name of tert-butyl 5-(4-isocyanatophenyl)azocane-1-carboxylate (CID 163955453) is tert-butyl 5-(4-isocyanatophenyl)azocane-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-isocyanatophenyl)azocane-1-carboxylate?
The canonical SMILES for tert-butyl 5-(4-isocyanatophenyl)azocane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2ccc(N=C=O)cc2)CCC1.
What is the InChIKey of tert-butyl 5-(4-isocyanatophenyl)azocane-1-carboxylate?
The InChIKey is SCYHMVKMBQALEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-19(2,3)24-18(23)21-12-4-6-15(7-5-13-21)16-8-10-17(11-9-16)20-14-22/h8-11,15H,4-7,12-13H2,1-3H3.
What are the key properties of tert-butyl 5-(4-isocyanatophenyl)azocane-1-carboxylate?
tert-butyl 5-(4-isocyanatophenyl)azocane-1-carboxylate has a molecular weight of 330.43 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-isocyanatophenyl)azocane-1-carboxylate is sourced from PubChem (CID 163955453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).