tert-butyl 4-(2,3-diamino-3-oxopropyl)-1,4-diazepane-1-carboxylate

C13H26N4O3 — CID 114518384

IUPACtert-butyl 4-(2,3-diamino-3-oxopropyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(CC(N)C(N)=O)CC1
InChIInChI=1S/C13H26N4O3/c1-13(2,3)20-12(19)17-6-4-5-16(7-8-17)9-10(14)11(15)18/h10H,4-9,14H2,1-3H3,(H2,15,18)
InChIKeyYGKCHDDIDLFFBC-UHFFFAOYSA-N
MW286.38 g/mol
LogP-0.26
Rot. Bonds3

About tert-butyl 4-(2,3-diamino-3-oxopropyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(2,3-diamino-3-oxopropyl)-1,4-diazepane-1-carboxylate (PubChem CID 114518384) has the molecular formula C13H26N4O3 and a molecular weight of 286.38 g/mol. Its IUPAC name is tert-butyl 4-(2,3-diamino-3-oxopropyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,3-diamino-3-oxopropyl)-1,4-diazepane-1-carboxylate
PubChem CID114518384
Molecular FormulaC13H26N4O3
Molecular Weight286.38 g/mol
Exact Mass286.20
IUPAC Nametert-butyl 4-(2,3-diamino-3-oxopropyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(CC(N)C(N)=O)CC1
InChIInChI=1S/C13H26N4O3/c1-13(2,3)20-12(19)17-6-4-5-16(7-8-17)9-10(14)11(15)18/h10H,4-9,14H2,1-3H3,(H2,15,18)
InChIKeyYGKCHDDIDLFFBC-UHFFFAOYSA-N
XLogP-0.26
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,3-diamino-3-oxopropyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,3-diamino-3-oxopropyl)-1,4-diazepane-1-carboxylate (CID 114518384) is tert-butyl 4-(2,3-diamino-3-oxopropyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,3-diamino-3-oxopropyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,3-diamino-3-oxopropyl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(CC(N)C(N)=O)CC1.
What is the InChIKey of tert-butyl 4-(2,3-diamino-3-oxopropyl)-1,4-diazepane-1-carboxylate?
The InChIKey is YGKCHDDIDLFFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O3/c1-13(2,3)20-12(19)17-6-4-5-16(7-8-17)9-10(14)11(15)18/h10H,4-9,14H2,1-3H3,(H2,15,18).
What are the key properties of tert-butyl 4-(2,3-diamino-3-oxopropyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(2,3-diamino-3-oxopropyl)-1,4-diazepane-1-carboxylate has a molecular weight of 286.38 g/mol, XLogP of -0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,3-diamino-3-oxopropyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 114518384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).