tert-butyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate

C15H28N2O3 — CID 61036297

IUPACtert-butyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(CC2CCCO2)CC1
InChIInChI=1S/C15H28N2O3/c1-15(2,3)20-14(18)17-8-5-7-16(9-10-17)12-13-6-4-11-19-13/h13H,4-12H2,1-3H3
InChIKeyBFJVLAPYMPJVBQ-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.11
Rot. Bonds2

About tert-butyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate (PubChem CID 61036297) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is tert-butyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate
PubChem CID61036297
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Nametert-butyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(CC2CCCO2)CC1
InChIInChI=1S/C15H28N2O3/c1-15(2,3)20-14(18)17-8-5-7-16(9-10-17)12-13-6-4-11-19-13/h13H,4-12H2,1-3H3
InChIKeyBFJVLAPYMPJVBQ-UHFFFAOYSA-N
XLogP2.11
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate (CID 61036297) is tert-butyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(CC2CCCO2)CC1.
What is the InChIKey of tert-butyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate?
The InChIKey is BFJVLAPYMPJVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-15(2,3)20-14(18)17-8-5-7-16(9-10-17)12-13-6-4-11-19-13/h13H,4-12H2,1-3H3.
What are the key properties of tert-butyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate has a molecular weight of 284.40 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(oxolan-2-ylmethyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 61036297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).