tert-butyl 4-(4-ethoxy-4-oxobutan-2-yl)-1,4-diazepane-1-carboxylate

C16H30N2O4 — CID 104933575

IUPACtert-butyl 4-(4-ethoxy-4-oxobutan-2-yl)-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)CC(C)N1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H30N2O4/c1-6-21-14(19)12-13(2)17-8-7-9-18(11-10-17)15(20)22-16(3,4)5/h13H,6-12H2,1-5H3
InChIKeyYLZXVUNBHCCSGO-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.27
Rot. Bonds4

About tert-butyl 4-(4-ethoxy-4-oxobutan-2-yl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(4-ethoxy-4-oxobutan-2-yl)-1,4-diazepane-1-carboxylate (PubChem CID 104933575) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is tert-butyl 4-(4-ethoxy-4-oxobutan-2-yl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-ethoxy-4-oxobutan-2-yl)-1,4-diazepane-1-carboxylate
PubChem CID104933575
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Nametert-butyl 4-(4-ethoxy-4-oxobutan-2-yl)-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)CC(C)N1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H30N2O4/c1-6-21-14(19)12-13(2)17-8-7-9-18(11-10-17)15(20)22-16(3,4)5/h13H,6-12H2,1-5H3
InChIKeyYLZXVUNBHCCSGO-UHFFFAOYSA-N
XLogP2.27
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(1-aminopentan-3-yl)-1,4-diazepane-1-carboxylate
CID 43252186
tert-butyl 4-hexan-2-ylpiperazine-1-carboxylate
CID 134516807
tert-butyl 4-but-3-yn-2-yl-1,4-diazepane-1-carboxylate
CID 155973668
tert-butyl 4-[(2R)-4-hydroxybutan-2-yl]piperazine-1-carboxylate
CID 70034747
tert-butyl 4-[(2S)-1-methoxypropan-2-yl]piperazine-1-carboxylate
CID 129370784
3-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-5-oxopentanoic acid
CID 104933526
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl 4-[(2R)-5-hydroxypentan-2-yl]piperazine-1-carboxylate
CID 124907642
tert-butyl 4-(3-ethoxy-3-oxopropyl)piperazine-1-carboxylate
CID 23000690
tert-butyl 4-[(2R)-1-cyanopropan-2-yl]piperazine-1-carboxylate
CID 94920093
tert-butyl 4-(3-ethoxy-2-methyl-3-oxopropyl)piperazine-1-carboxylate
CID 68759858
tert-butyl 4-(1-amino-3-ethoxy-3-oxopropyl)piperidine-1-carboxylate;hydrochloride
CID 46738164

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-ethoxy-4-oxobutan-2-yl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-ethoxy-4-oxobutan-2-yl)-1,4-diazepane-1-carboxylate (CID 104933575) is tert-butyl 4-(4-ethoxy-4-oxobutan-2-yl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-ethoxy-4-oxobutan-2-yl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-ethoxy-4-oxobutan-2-yl)-1,4-diazepane-1-carboxylate is CCOC(=O)CC(C)N1CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(4-ethoxy-4-oxobutan-2-yl)-1,4-diazepane-1-carboxylate?
The InChIKey is YLZXVUNBHCCSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O4/c1-6-21-14(19)12-13(2)17-8-7-9-18(11-10-17)15(20)22-16(3,4)5/h13H,6-12H2,1-5H3.
What are the key properties of tert-butyl 4-(4-ethoxy-4-oxobutan-2-yl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(4-ethoxy-4-oxobutan-2-yl)-1,4-diazepane-1-carboxylate has a molecular weight of 314.43 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-ethoxy-4-oxobutan-2-yl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 104933575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).