tert-butyl 7-(hydroxymethyl)-1,4-diazepane-1-carboxylate

C11H22N2O3 — CID 178201698

IUPACtert-butyl 7-(hydroxymethyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCCC1CO
InChIInChI=1S/C11H22N2O3/c1-11(2,3)16-10(15)13-7-6-12-5-4-9(13)8-14/h9,12,14H,4-8H2,1-3H3
InChIKeyWPCLXISKPSHOCU-UHFFFAOYSA-N
MW230.31 g/mol
LogP0.58
Rot. Bonds1

About tert-butyl 7-(hydroxymethyl)-1,4-diazepane-1-carboxylate

tert-butyl 7-(hydroxymethyl)-1,4-diazepane-1-carboxylate (PubChem CID 178201698) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is tert-butyl 7-(hydroxymethyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(hydroxymethyl)-1,4-diazepane-1-carboxylate
PubChem CID178201698
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Nametert-butyl 7-(hydroxymethyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCCC1CO
InChIInChI=1S/C11H22N2O3/c1-11(2,3)16-10(15)13-7-6-12-5-4-9(13)8-14/h9,12,14H,4-8H2,1-3H3
InChIKeyWPCLXISKPSHOCU-UHFFFAOYSA-N
XLogP0.58
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl (2R)-2-(2-piperidin-4-ylethyl)pyrrolidine-1-carboxylate
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(1-amino-2-methylpropan-2-yl) (2S)-2-(hydroxymethyl)piperazine-1-carboxylate
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tert-butyl 2-prop-2-ynylpiperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(hydroxymethyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 7-(hydroxymethyl)-1,4-diazepane-1-carboxylate (CID 178201698) is tert-butyl 7-(hydroxymethyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 7-(hydroxymethyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 7-(hydroxymethyl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCNCCC1CO.
What is the InChIKey of tert-butyl 7-(hydroxymethyl)-1,4-diazepane-1-carboxylate?
The InChIKey is WPCLXISKPSHOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-11(2,3)16-10(15)13-7-6-12-5-4-9(13)8-14/h9,12,14H,4-8H2,1-3H3.
What are the key properties of tert-butyl 7-(hydroxymethyl)-1,4-diazepane-1-carboxylate?
tert-butyl 7-(hydroxymethyl)-1,4-diazepane-1-carboxylate has a molecular weight of 230.31 g/mol, XLogP of 0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(hydroxymethyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 178201698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).