tert-butyl 1,4-diazepane-1-carboxylate

C10H20N2O2 — CID 2756058

IUPACtert-butyl 1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCNCC1
InChIInChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-7-4-5-11-6-8-12/h11H,4-8H2,1-3H3
InChIKeyWDPWEXWMQDRXAL-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.22
Rot. Bonds

About tert-butyl 1,4-diazepane-1-carboxylate

tert-butyl 1,4-diazepane-1-carboxylate (PubChem CID 2756058) has the molecular formula C10H20N2O2 and a molecular weight of 200.28 g/mol. Its IUPAC name is tert-butyl 1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,4-diazepane-1-carboxylate
PubChem CID2756058
Molecular FormulaC10H20N2O2
Molecular Weight200.28 g/mol
Exact Mass200.15
IUPAC Nametert-butyl 1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCNCC1
InChIInChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-7-4-5-11-6-8-12/h11H,4-8H2,1-3H3
InChIKeyWDPWEXWMQDRXAL-UHFFFAOYSA-N
XLogP1.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 1,4-diazepane-1-carboxylate (CID 2756058) is tert-butyl 1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCNCC1.
What is the InChIKey of tert-butyl 1,4-diazepane-1-carboxylate?
The InChIKey is WDPWEXWMQDRXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-7-4-5-11-6-8-12/h11H,4-8H2,1-3H3.
What are the key properties of tert-butyl 1,4-diazepane-1-carboxylate?
tert-butyl 1,4-diazepane-1-carboxylate has a molecular weight of 200.28 g/mol, XLogP of 1.22, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,4-diazepane-1-carboxylate is sourced from PubChem (CID 2756058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).