tert-butyl 4-(3-hydroxypropyl)-1,4-diazepane-1-carboxylate

C13H26N2O3 — CID 75481623

IUPACtert-butyl 4-(3-hydroxypropyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(CCCO)CC1
InChIInChI=1S/C13H26N2O3/c1-13(2,3)18-12(17)15-8-4-6-14(9-10-15)7-5-11-16/h16H,4-11H2,1-3H3
InChIKeyRISDUNPOTJNQHQ-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.31
Rot. Bonds3

About tert-butyl 4-(3-hydroxypropyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(3-hydroxypropyl)-1,4-diazepane-1-carboxylate (PubChem CID 75481623) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is tert-butyl 4-(3-hydroxypropyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-hydroxypropyl)-1,4-diazepane-1-carboxylate
PubChem CID75481623
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Nametert-butyl 4-(3-hydroxypropyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(CCCO)CC1
InChIInChI=1S/C13H26N2O3/c1-13(2,3)18-12(17)15-8-4-6-14(9-10-15)7-5-11-16/h16H,4-11H2,1-3H3
InChIKeyRISDUNPOTJNQHQ-UHFFFAOYSA-N
XLogP1.31
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-hydroxypropyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-hydroxypropyl)-1,4-diazepane-1-carboxylate (CID 75481623) is tert-butyl 4-(3-hydroxypropyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-hydroxypropyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-hydroxypropyl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(CCCO)CC1.
What is the InChIKey of tert-butyl 4-(3-hydroxypropyl)-1,4-diazepane-1-carboxylate?
The InChIKey is RISDUNPOTJNQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-13(2,3)18-12(17)15-8-4-6-14(9-10-15)7-5-11-16/h16H,4-11H2,1-3H3.
What are the key properties of tert-butyl 4-(3-hydroxypropyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(3-hydroxypropyl)-1,4-diazepane-1-carboxylate has a molecular weight of 258.36 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-hydroxypropyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 75481623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).