tert-butyl 3-butyl-1,4-diazepane-1-carboxylate

C14H28N2O2 — CID 151095536

IUPACtert-butyl 3-butyl-1,4-diazepane-1-carboxylate
SMILESCCCCC1CN(C(=O)OC(C)(C)C)CCCN1
InChIInChI=1S/C14H28N2O2/c1-5-6-8-12-11-16(10-7-9-15-12)13(17)18-14(2,3)4/h12,15H,5-11H2,1-4H3
InChIKeyMNAIOJLMXQIHAC-UHFFFAOYSA-N
MW256.39 g/mol
LogP2.78
Rot. Bonds3

About tert-butyl 3-butyl-1,4-diazepane-1-carboxylate

tert-butyl 3-butyl-1,4-diazepane-1-carboxylate (PubChem CID 151095536) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is tert-butyl 3-butyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-butyl-1,4-diazepane-1-carboxylate
PubChem CID151095536
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Nametert-butyl 3-butyl-1,4-diazepane-1-carboxylate
SMILESCCCCC1CN(C(=O)OC(C)(C)C)CCCN1
InChIInChI=1S/C14H28N2O2/c1-5-6-8-12-11-16(10-7-9-15-12)13(17)18-14(2,3)4/h12,15H,5-11H2,1-4H3
InChIKeyMNAIOJLMXQIHAC-UHFFFAOYSA-N
XLogP2.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl 4-methyl-1,5-diazocane-1-carboxylate
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tert-butyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-butyl-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 3-butyl-1,4-diazepane-1-carboxylate (CID 151095536) is tert-butyl 3-butyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-butyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-butyl-1,4-diazepane-1-carboxylate is CCCCC1CN(C(=O)OC(C)(C)C)CCCN1.
What is the InChIKey of tert-butyl 3-butyl-1,4-diazepane-1-carboxylate?
The InChIKey is MNAIOJLMXQIHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-5-6-8-12-11-16(10-7-9-15-12)13(17)18-14(2,3)4/h12,15H,5-11H2,1-4H3.
What are the key properties of tert-butyl 3-butyl-1,4-diazepane-1-carboxylate?
tert-butyl 3-butyl-1,4-diazepane-1-carboxylate has a molecular weight of 256.39 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-butyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 151095536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).