tert-butyl 5-(2-hydroxyethyl)-1,2,5-oxadiazepane-2-carboxylate

C11H22N2O4 — CID 59531578

IUPACtert-butyl 5-(2-hydroxyethyl)-1,2,5-oxadiazepane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCO)CCO1
InChIInChI=1S/C11H22N2O4/c1-11(2,3)17-10(15)13-5-4-12(6-8-14)7-9-16-13/h14H,4-9H2,1-3H3
InChIKeyZFTUHAYYEDIXEK-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.46
Rot. Bonds2

About tert-butyl 5-(2-hydroxyethyl)-1,2,5-oxadiazepane-2-carboxylate

tert-butyl 5-(2-hydroxyethyl)-1,2,5-oxadiazepane-2-carboxylate (PubChem CID 59531578) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is tert-butyl 5-(2-hydroxyethyl)-1,2,5-oxadiazepane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2-hydroxyethyl)-1,2,5-oxadiazepane-2-carboxylate
PubChem CID59531578
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Nametert-butyl 5-(2-hydroxyethyl)-1,2,5-oxadiazepane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCO)CCO1
InChIInChI=1S/C11H22N2O4/c1-11(2,3)17-10(15)13-5-4-12(6-8-14)7-9-16-13/h14H,4-9H2,1-3H3
InChIKeyZFTUHAYYEDIXEK-UHFFFAOYSA-N
XLogP0.46
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-(2-hydroxyethyl)-1,2,5-oxadiazepane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[4-(2-hydroxyethyl)piperazin-1-yl]azetidine-1-carboxylate
CID 170749015
tert-butyl 4-(5-hydroxypentyl)piperazine-1-carboxylate
CID 82123975
tert-butyl oxaziridine-2-carboxylate
CID 87264596
tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
tert-butyl 2-[7,13,16-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetate;ethane
CID 156838383
tert-butyl 4-[2-(4-hydroxybutoxy)ethyl]piperazine-1-carboxylate
CID 139791303
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;hydrochloride
CID 134159111
tert-butyl morpholine-4-carboxylate;propan-1-ol
CID 145379856
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanol;methyl hydrogen carbonate
CID 67621651
tert-butyl 6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazine-3-carboxylate
CID 134413919
tert-butyl 4-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]piperazine-1-carboxylate
CID 95635851

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-hydroxyethyl)-1,2,5-oxadiazepane-2-carboxylate?
The IUPAC name of tert-butyl 5-(2-hydroxyethyl)-1,2,5-oxadiazepane-2-carboxylate (CID 59531578) is tert-butyl 5-(2-hydroxyethyl)-1,2,5-oxadiazepane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(2-hydroxyethyl)-1,2,5-oxadiazepane-2-carboxylate?
The canonical SMILES for tert-butyl 5-(2-hydroxyethyl)-1,2,5-oxadiazepane-2-carboxylate is CC(C)(C)OC(=O)N1CCN(CCO)CCO1.
What is the InChIKey of tert-butyl 5-(2-hydroxyethyl)-1,2,5-oxadiazepane-2-carboxylate?
The InChIKey is ZFTUHAYYEDIXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-11(2,3)17-10(15)13-5-4-12(6-8-14)7-9-16-13/h14H,4-9H2,1-3H3.
What are the key properties of tert-butyl 5-(2-hydroxyethyl)-1,2,5-oxadiazepane-2-carboxylate?
tert-butyl 5-(2-hydroxyethyl)-1,2,5-oxadiazepane-2-carboxylate has a molecular weight of 246.31 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-hydroxyethyl)-1,2,5-oxadiazepane-2-carboxylate is sourced from PubChem (CID 59531578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).