tert-butyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate

C12H24N2O3 — CID 2735672

IUPACtert-butyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(CCO)CC1
InChIInChI=1S/C12H24N2O3/c1-12(2,3)17-11(16)14-6-4-5-13(7-8-14)9-10-15/h15H,4-10H2,1-3H3
InChIKeyAOVWADYIVQEBHV-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.92
Rot. Bonds2

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

tert-butyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate (PubChem CID 2735672) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is tert-butyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate
PubChem CID2735672
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Nametert-butyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(CCO)CC1
InChIInChI=1S/C12H24N2O3/c1-12(2,3)17-11(16)14-6-4-5-13(7-8-14)9-10-15/h15H,4-10H2,1-3H3
InChIKeyAOVWADYIVQEBHV-UHFFFAOYSA-N
XLogP0.92
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 4-(3-hydroxypropyl)-1,4-diazepane-1-carboxylate
CID 75481623
tert-Butyl 4-(2-hydroxypropyl)piperazine-1-carboxylate
CID 52984109
tert-Butyl 6-hydroxy-1,4-diazepane-1-carboxylate
CID 57690878
2-(4-((Tert-butoxy)carbonyl)-1,4-diazepan-1-yl)acetic acid
CID 62823921
1,4-Di-tert-butyl 6-hydroxy-1,4-diazepane-1,4-dicarboxylate
CID 118798500
2-Diethylaminoethyl 4-methyl-1,4-diazepane-1-carboxylate
CID 515607
Tert-butyl 4-propyl-1,4-diazepane-1-carboxylate
CID 57577744
Tert-butyl 4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepane-1-carboxylate
CID 104565168
2,2,2-Trifluoroethyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate
CID 113232141
Tert-butyl 6-hydroxy-4-(trifluoroacetyl)-1,4-diazepane-1-carboxylate
CID 165912767
tert-butyl N-[3-[2-hydroxyethyl(methyl)amino]propyl]-N-methylcarbamate
CID 50994374
(2-Hydroxy-ethyl)-propyl-carbamic acid tert-butyl ester
CID 14925143

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate (CID 2735672) is tert-butyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(CCO)CC1.
What is the InChIKey of tert-butyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate?
The InChIKey is AOVWADYIVQEBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-12(2,3)17-11(16)14-6-4-5-13(7-8-14)9-10-15/h15H,4-10H2,1-3H3.
What are the key properties of tert-butyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate has a molecular weight of 244.33 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 2735672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).