tert-butyl 4-(4-isocyanophenyl)azepane-1-carboxylate;deuterioethane;4-(4-isocyanophenyl)azepane;2,2,2-trifluoroacetaldehyde

C35H47F3N4O3 — CID 157157570

IUPACtert-butyl 4-(4-isocyanophenyl)azepane-1-carboxylate;deuterioethane;4-(4-isocyanophenyl)azepane;2,2,2-trifluoroacetaldehyde
SMILESO=CC(F)(F)F.[2H]CC.[C-]#[N+]c1ccc(C2CCCN(C(=O)OC(C)(C)C)CC2)cc1.[C-]#[N+]c1ccc(C2CCCNCC2)cc1
InChIInChI=1S/C18H24N2O2.C13H16N2.C2HF3O.C2H6/c1-18(2,3)22-17(21)20-12-5-6-14(11-13-20)15-7-9-16(19-4)10-8-15;1-14-13-6-4-12(5-7-13)11-3-2-9-15-10-8-11;3-2(4,5)1-6;1-2/h7-10,14H,5-6,11-13H2,1-3H3;4-7,11,15H,2-3,8-10H2;1H;1-2H3/i;;;1D
InChIKeyALZMWDZUAGUINQ-PBJKEDEQSA-N
MW629.79 g/mol
LogP9.61
Rot. Bonds2

About tert-butyl 4-(4-isocyanophenyl)azepane-1-carboxylate;deuterioethane;4-(4-isocyanophenyl)azepane;2,2,2-trifluoroacetaldehyde

tert-butyl 4-(4-isocyanophenyl)azepane-1-carboxylate;deuterioethane;4-(4-isocyanophenyl)azepane;2,2,2-trifluoroacetaldehyde (PubChem CID 157157570) has the molecular formula C35H47F3N4O3 and a molecular weight of 629.79 g/mol. Its IUPAC name is tert-butyl 4-(4-isocyanophenyl)azepane-1-carboxylate;deuterioethane;4-(4-isocyanophenyl)azepane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nametert-butyl 4-(4-isocyanophenyl)azepane-1-carboxylate;deuterioethane;4-(4-isocyanophenyl)azepane;2,2,2-trifluoroacetaldehyde
PubChem CID157157570
Molecular FormulaC35H47F3N4O3
Molecular Weight629.79 g/mol
Exact Mass629.37
IUPAC Nametert-butyl 4-(4-isocyanophenyl)azepane-1-carboxylate;deuterioethane;4-(4-isocyanophenyl)azepane;2,2,2-trifluoroacetaldehyde
SMILESO=CC(F)(F)F.[2H]CC.[C-]#[N+]c1ccc(C2CCCN(C(=O)OC(C)(C)C)CC2)cc1.[C-]#[N+]c1ccc(C2CCCNCC2)cc1
InChIInChI=1S/C18H24N2O2.C13H16N2.C2HF3O.C2H6/c1-18(2,3)22-17(21)20-12-5-6-14(11-13-20)15-7-9-16(19-4)10-8-15;1-14-13-6-4-12(5-7-13)11-3-2-9-15-10-8-11;3-2(4,5)1-6;1-2/h7-10,14H,5-6,11-13H2,1-3H3;4-7,11,15H,2-3,8-10H2;1H;1-2H3/i;;;1D
InChIKeyALZMWDZUAGUINQ-PBJKEDEQSA-N
XLogP9.61
TPSA67.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.79
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 5-(4-isocyanatophenyl)azocane-1-carboxylate
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tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
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tert-butyl 4-(4-bromophenyl)piperidine-1-carboxylate;dioxane
CID 175320052
tert-butyl 4-[4-(2-oxopropyl)phenyl]piperidine-1-carboxylate
CID 89449291
tert-butyl 3-[4-(dimethylamino)phenyl]pyrrolidine-1-carboxylate
CID 151030118
tert-butyl 4-[4-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 90737093
tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate
CID 130199926
tert-butyl 4-(3-fluoro-4-hydroxyphenyl)piperidine-1-carboxylate
CID 135194075

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-isocyanophenyl)azepane-1-carboxylate;deuterioethane;4-(4-isocyanophenyl)azepane;2,2,2-trifluoroacetaldehyde?
The IUPAC name of tert-butyl 4-(4-isocyanophenyl)azepane-1-carboxylate;deuterioethane;4-(4-isocyanophenyl)azepane;2,2,2-trifluoroacetaldehyde (CID 157157570) is tert-butyl 4-(4-isocyanophenyl)azepane-1-carboxylate;deuterioethane;4-(4-isocyanophenyl)azepane;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for tert-butyl 4-(4-isocyanophenyl)azepane-1-carboxylate;deuterioethane;4-(4-isocyanophenyl)azepane;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for tert-butyl 4-(4-isocyanophenyl)azepane-1-carboxylate;deuterioethane;4-(4-isocyanophenyl)azepane;2,2,2-trifluoroacetaldehyde is O=CC(F)(F)F.[2H]CC.[C-]#[N+]c1ccc(C2CCCN(C(=O)OC(C)(C)C)CC2)cc1.[C-]#[N+]c1ccc(C2CCCNCC2)cc1.
What is the InChIKey of tert-butyl 4-(4-isocyanophenyl)azepane-1-carboxylate;deuterioethane;4-(4-isocyanophenyl)azepane;2,2,2-trifluoroacetaldehyde?
The InChIKey is ALZMWDZUAGUINQ-PBJKEDEQSA-N. The full InChI is InChI=1S/C18H24N2O2.C13H16N2.C2HF3O.C2H6/c1-18(2,3)22-17(21)20-12-5-6-14(11-13-20)15-7-9-16(19-4)10-8-15;1-14-13-6-4-12(5-7-13)11-3-2-9-15-10-8-11;3-2(4,5)1-6;1-2/h7-10,14H,5-6,11-13H2,1-3H3;4-7,11,15H,2-3,8-10H2;1H;1-2H3/i;;;1D.
What are the key properties of tert-butyl 4-(4-isocyanophenyl)azepane-1-carboxylate;deuterioethane;4-(4-isocyanophenyl)azepane;2,2,2-trifluoroacetaldehyde?
tert-butyl 4-(4-isocyanophenyl)azepane-1-carboxylate;deuterioethane;4-(4-isocyanophenyl)azepane;2,2,2-trifluoroacetaldehyde has a molecular weight of 629.79 g/mol, XLogP of 9.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-isocyanophenyl)azepane-1-carboxylate;deuterioethane;4-(4-isocyanophenyl)azepane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157157570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).