tert-butyl 1,4-diazepane-1-carboxylate;3-chloro-2-fluorobenzaldehyde

C17H24ClFN2O3 — CID 159413930

IUPACtert-butyl 1,4-diazepane-1-carboxylate;3-chloro-2-fluorobenzaldehyde
SMILESCC(C)(C)OC(=O)N1CCCNCC1.O=Cc1cccc(Cl)c1F
InChIInChI=1S/C10H20N2O2.C7H4ClFO/c1-10(2,3)14-9(13)12-7-4-5-11-6-8-12;8-6-3-1-2-5(4-10)7(6)9/h11H,4-8H2,1-3H3;1-4H
InChIKeyLOXQXPUCCQXGOL-UHFFFAOYSA-N
MW358.84 g/mol
LogP3.51
Rot. Bonds1

About tert-butyl 1,4-diazepane-1-carboxylate;3-chloro-2-fluorobenzaldehyde

tert-butyl 1,4-diazepane-1-carboxylate;3-chloro-2-fluorobenzaldehyde (PubChem CID 159413930) has the molecular formula C17H24ClFN2O3 and a molecular weight of 358.84 g/mol. Its IUPAC name is tert-butyl 1,4-diazepane-1-carboxylate;3-chloro-2-fluorobenzaldehyde.

Molecular Properties

Compound Nametert-butyl 1,4-diazepane-1-carboxylate;3-chloro-2-fluorobenzaldehyde
PubChem CID159413930
Molecular FormulaC17H24ClFN2O3
Molecular Weight358.84 g/mol
Exact Mass358.15
IUPAC Nametert-butyl 1,4-diazepane-1-carboxylate;3-chloro-2-fluorobenzaldehyde
SMILESCC(C)(C)OC(=O)N1CCCNCC1.O=Cc1cccc(Cl)c1F
InChIInChI=1S/C10H20N2O2.C7H4ClFO/c1-10(2,3)14-9(13)12-7-4-5-11-6-8-12;8-6-3-1-2-5(4-10)7(6)9/h11H,4-8H2,1-3H3;1-4H
InChIKeyLOXQXPUCCQXGOL-UHFFFAOYSA-N
XLogP3.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.84
LogP ≤ 53.51
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

tert-butyl 1,4-diazocane-1-carboxylate
CID 57366413
tert-butyl piperazine-1-carboxylate;piperidine-1-carbaldehyde
CID 144843381
tert-butyl 4-(2-fluoro-6-formylphenyl)piperazine-1-carboxylate
CID 11601990
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064
tert-butyl 4-(2-methoxyphenyl)-1,4-diazepane-1-carboxylate;1-(2-methoxyphenyl)-1,4-diazepane
CID 161383472
2-(bromomethyl)-1,3-dichlorobenzene;tert-butyl 4-[(2,6-dichlorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2,6-dichlorophenyl)methyl]piperazine
CID 158128069
tert-butyl 4-(4,5-dichloro-2-formylphenyl)piperazine-1-carboxylate
CID 162434268
tert-butyl piperidine-1-carboxylate;1H-pyrrole-2-carbaldehyde
CID 175496203
tert-butyl 4-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxylate;1-[3-(trifluoromethyl)phenyl]-1,4-diazepane
CID 159737493
tert-butyl 4-(3-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-difluoro-2-nitrobenzene
CID 161252415

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,4-diazepane-1-carboxylate;3-chloro-2-fluorobenzaldehyde?
The IUPAC name of tert-butyl 1,4-diazepane-1-carboxylate;3-chloro-2-fluorobenzaldehyde (CID 159413930) is tert-butyl 1,4-diazepane-1-carboxylate;3-chloro-2-fluorobenzaldehyde.
What is the SMILES notation for tert-butyl 1,4-diazepane-1-carboxylate;3-chloro-2-fluorobenzaldehyde?
The canonical SMILES for tert-butyl 1,4-diazepane-1-carboxylate;3-chloro-2-fluorobenzaldehyde is CC(C)(C)OC(=O)N1CCCNCC1.O=Cc1cccc(Cl)c1F.
What is the InChIKey of tert-butyl 1,4-diazepane-1-carboxylate;3-chloro-2-fluorobenzaldehyde?
The InChIKey is LOXQXPUCCQXGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2.C7H4ClFO/c1-10(2,3)14-9(13)12-7-4-5-11-6-8-12;8-6-3-1-2-5(4-10)7(6)9/h11H,4-8H2,1-3H3;1-4H.
What are the key properties of tert-butyl 1,4-diazepane-1-carboxylate;3-chloro-2-fluorobenzaldehyde?
tert-butyl 1,4-diazepane-1-carboxylate;3-chloro-2-fluorobenzaldehyde has a molecular weight of 358.84 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,4-diazepane-1-carboxylate;3-chloro-2-fluorobenzaldehyde is sourced from PubChem (CID 159413930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).