tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate

C18H33N3O4 — CID 54101615

IUPACtert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate
SMILESCCCC1CCN(C(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C18H33N3O4/c1-8-9-13-10-11-21(16(23)25-18(5,6)7)12-14(19-13)20-15(22)24-17(2,3)4/h13H,8-12H2,1-7H3,(H,19,20,22)
InChIKeyNAWJBTBKOXLIQA-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.72
Rot. Bonds2

About tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate

tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate (PubChem CID 54101615) has the molecular formula C18H33N3O4 and a molecular weight of 355.48 g/mol. Its IUPAC name is tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate
PubChem CID54101615
Molecular FormulaC18H33N3O4
Molecular Weight355.48 g/mol
Exact Mass355.25
IUPAC Nametert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate
SMILESCCCC1CCN(C(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C18H33N3O4/c1-8-9-13-10-11-21(16(23)25-18(5,6)7)12-14(19-13)20-15(22)24-17(2,3)4/h13H,8-12H2,1-7H3,(H,19,20,22)
InChIKeyNAWJBTBKOXLIQA-UHFFFAOYSA-N
XLogP3.72
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate (CID 54101615) is tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate is CCCC1CCN(C(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)=N1.
What is the InChIKey of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate?
The InChIKey is NAWJBTBKOXLIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O4/c1-8-9-13-10-11-21(16(23)25-18(5,6)7)12-14(19-13)20-15(22)24-17(2,3)4/h13H,8-12H2,1-7H3,(H,19,20,22).
What are the key properties of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate?
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate has a molecular weight of 355.48 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-propyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate is sourced from PubChem (CID 54101615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).