tert-butyl 3-amino-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate

C13H25N3O2 — CID 67761334

IUPACtert-butyl 3-amino-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate
SMILESCCCC1CCN(C(=O)OC(C)(C)C)CC(N)=N1
InChIInChI=1S/C13H25N3O2/c1-5-6-10-7-8-16(9-11(14)15-10)12(17)18-13(2,3)4/h10H,5-9H2,1-4H3,(H2,14,15)
InChIKeySMIWJUBKUHXFLM-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.15
Rot. Bonds2

About tert-butyl 3-amino-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate

tert-butyl 3-amino-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate (PubChem CID 67761334) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is tert-butyl 3-amino-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate
PubChem CID67761334
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Nametert-butyl 3-amino-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate
SMILESCCCC1CCN(C(=O)OC(C)(C)C)CC(N)=N1
InChIInChI=1S/C13H25N3O2/c1-5-6-10-7-8-16(9-11(14)15-10)12(17)18-13(2,3)4/h10H,5-9H2,1-4H3,(H2,14,15)
InChIKeySMIWJUBKUHXFLM-UHFFFAOYSA-N
XLogP2.15
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl5-imino-1,4-diazepane-1-carboxylatehydrochloride
CID 22617732
Tert-butyl 5-imino-1,4-diazepane-1-carboxylate
CID 22617733
Tert-butyl 2-carbamimidoylpiperidine-1-carboxylate
CID 50986444
Tert-butyl 3-amino-5-methyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate
CID 53987042
Tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate
CID 54101615
Tert-butyl 3-amino-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate
CID 54517350
tert-butyl N-[7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-6-yl]-N-methylcarbamate
CID 58900454
tert-butyl (5aS,9aR)-2-amino-3,5,5a,6,7,8,9,9a-octahydro-1,4-benzodiazepine-4-carboxylate
CID 67651612
Tert-butyl 3-amino-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate;hydrochloride
CID 67761333
Tert-butyl 3-amino-7-methyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate
CID 67761414
Tert-butyl 3-amino-5-methyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate;hydrochloride
CID 67761573
Tert-butyl 3-amino-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate;hydrochloride
CID 67761707

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate (CID 67761334) is tert-butyl 3-amino-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate is CCCC1CCN(C(=O)OC(C)(C)C)CC(N)=N1.
What is the InChIKey of tert-butyl 3-amino-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate?
The InChIKey is SMIWJUBKUHXFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-5-6-10-7-8-16(9-11(14)15-10)12(17)18-13(2,3)4/h10H,5-9H2,1-4H3,(H2,14,15).
What are the key properties of tert-butyl 3-amino-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate?
tert-butyl 3-amino-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate is sourced from PubChem (CID 67761334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).