ditert-butyl 6-hydroxy-1,4-diazepane-1,4-dicarboxylate

C15H28N2O5 — CID 118798500

IUPACditert-butyl 6-hydroxy-1,4-diazepane-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(O)C1
InChIInChI=1S/C15H28N2O5/c1-14(2,3)21-12(19)16-7-8-17(10-11(18)9-16)13(20)22-15(4,5)6/h11,18H,7-10H2,1-6H3
InChIKeyCNXHKECPYYPLBF-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.84
Rot. Bonds

About ditert-butyl 6-hydroxy-1,4-diazepane-1,4-dicarboxylate

ditert-butyl 6-hydroxy-1,4-diazepane-1,4-dicarboxylate (PubChem CID 118798500) has the molecular formula C15H28N2O5 and a molecular weight of 316.40 g/mol. Its IUPAC name is ditert-butyl 6-hydroxy-1,4-diazepane-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 6-hydroxy-1,4-diazepane-1,4-dicarboxylate
PubChem CID118798500
Molecular FormulaC15H28N2O5
Molecular Weight316.40 g/mol
Exact Mass316.20
IUPAC Nameditert-butyl 6-hydroxy-1,4-diazepane-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(O)C1
InChIInChI=1S/C15H28N2O5/c1-14(2,3)21-12(19)16-7-8-17(10-11(18)9-16)13(20)22-15(4,5)6/h11,18H,7-10H2,1-6H3
InChIKeyCNXHKECPYYPLBF-UHFFFAOYSA-N
XLogP1.84
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate
CID 2735672
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
3,6-Diazaoctane-1,8-diol, 3,6-bis(t-butoxycarbonyl)-
CID 554102
Tert-butyl 4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepane-1-carboxylate
CID 104565168
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
(R)-1-(Boc-(2-hydroxy-ethyl)amino)-2-hydroxypropane
CID 11844596
tert-butyl N-(3-{[(tert-butoxy)carbonyl](methyl)amino}-2-hydroxypropyl)-N-methylcarbamate
CID 22485464
tert-butyl 4-[(2S)-2-hydroxypropyl]piperazine-1-carboxylate
CID 52328494

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 6-hydroxy-1,4-diazepane-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 6-hydroxy-1,4-diazepane-1,4-dicarboxylate (CID 118798500) is ditert-butyl 6-hydroxy-1,4-diazepane-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 6-hydroxy-1,4-diazepane-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 6-hydroxy-1,4-diazepane-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(O)C1.
What is the InChIKey of ditert-butyl 6-hydroxy-1,4-diazepane-1,4-dicarboxylate?
The InChIKey is CNXHKECPYYPLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O5/c1-14(2,3)21-12(19)16-7-8-17(10-11(18)9-16)13(20)22-15(4,5)6/h11,18H,7-10H2,1-6H3.
What are the key properties of ditert-butyl 6-hydroxy-1,4-diazepane-1,4-dicarboxylate?
ditert-butyl 6-hydroxy-1,4-diazepane-1,4-dicarboxylate has a molecular weight of 316.40 g/mol, XLogP of 1.84, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 6-hydroxy-1,4-diazepane-1,4-dicarboxylate is sourced from PubChem (CID 118798500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).