tert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate

C17H25FN2O2 — CID 69363112

IUPACtert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate
SMILESCc1cc(N2CCCN(C(=O)OC(C)(C)C)CC2)ccc1F
InChIInChI=1S/C17H25FN2O2/c1-13-12-14(6-7-15(13)18)19-8-5-9-20(11-10-19)16(21)22-17(2,3)4/h6-7,12H,5,8-11H2,1-4H3
InChIKeyMWWXQWGGPDKJFN-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.58
Rot. Bonds1

About tert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate (PubChem CID 69363112) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is tert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate
PubChem CID69363112
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Nametert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate
SMILESCc1cc(N2CCCN(C(=O)OC(C)(C)C)CC2)ccc1F
InChIInChI=1S/C17H25FN2O2/c1-13-12-14(6-7-15(13)18)19-8-5-9-20(11-10-19)16(21)22-17(2,3)4/h6-7,12H,5,8-11H2,1-4H3
InChIKeyMWWXQWGGPDKJFN-UHFFFAOYSA-N
XLogP3.58
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate
CID 162443618
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604
tert-butyl 4-(4-ethenyl-3-methylphenyl)piperazine-1-carboxylate
CID 144819263
tert-butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate
CID 69363807
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-(oxidoamino)benzoic acid
CID 143958593
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate (CID 69363112) is tert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate is Cc1cc(N2CCCN(C(=O)OC(C)(C)C)CC2)ccc1F.
What is the InChIKey of tert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate?
The InChIKey is MWWXQWGGPDKJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-13-12-14(6-7-15(13)18)19-8-5-9-20(11-10-19)16(21)22-17(2,3)4/h6-7,12H,5,8-11H2,1-4H3.
What are the key properties of tert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 69363112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).