tert-butyl 4-[(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]-1,4-diazepane-1-carboxylate

C18H32N2O6 — CID 53397795

IUPACtert-butyl 4-[(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(CC2OC3OC(C)(C)OC3C2O)CC1
InChIInChI=1S/C18H32N2O6/c1-17(2,3)26-16(22)20-8-6-7-19(9-10-20)11-12-13(21)14-15(23-12)25-18(4,5)24-14/h12-15,21H,6-11H2,1-5H3
InChIKeyKLJFRHSXCLMGOX-UHFFFAOYSA-N
MW372.46 g/mol
LogP1.17
Rot. Bonds2

About tert-butyl 4-[(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]-1,4-diazepane-1-carboxylate (PubChem CID 53397795) has the molecular formula C18H32N2O6 and a molecular weight of 372.46 g/mol. Its IUPAC name is tert-butyl 4-[(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]-1,4-diazepane-1-carboxylate
PubChem CID53397795
Molecular FormulaC18H32N2O6
Molecular Weight372.46 g/mol
Exact Mass372.23
IUPAC Nametert-butyl 4-[(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(CC2OC3OC(C)(C)OC3C2O)CC1
InChIInChI=1S/C18H32N2O6/c1-17(2,3)26-16(22)20-8-6-7-19(9-10-20)11-12-13(21)14-15(23-12)25-18(4,5)24-14/h12-15,21H,6-11H2,1-5H3
InChIKeyKLJFRHSXCLMGOX-UHFFFAOYSA-N
XLogP1.17
TPSA80.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]-1,4-diazepane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate
CID 114293385
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]propanoic acid
CID 18526454
tert-butyl 4-[2-(dimethylamino)ethyl]-1,4-diazepane-1-carboxylate
CID 176806608
tert-butyl 2-[[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl]-10,10-difluoro-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 130418601
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 58526273
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl 4-(2,3-diamino-3-oxopropyl)-1,4-diazepane-1-carboxylate
CID 114518384
tert-butyl 4-(3-amino-2-methylpropyl)-1,4-diazepane-1-carboxylate
CID 43252008
8-O-tert-butyl 1-O-ethyl 4,11-bis(prop-2-ynyl)-1,4,8,11-tetrazacyclotetradecane-1,8-dicarboxylate
CID 123353310
tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456
tert-butyl 4-[(3aS,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-methylpiperidine-1-carboxylate
CID 167460636

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]-1,4-diazepane-1-carboxylate (CID 53397795) is tert-butyl 4-[(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(CC2OC3OC(C)(C)OC3C2O)CC1.
What is the InChIKey of tert-butyl 4-[(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]-1,4-diazepane-1-carboxylate?
The InChIKey is KLJFRHSXCLMGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O6/c1-17(2,3)26-16(22)20-8-6-7-19(9-10-20)11-12-13(21)14-15(23-12)25-18(4,5)24-14/h12-15,21H,6-11H2,1-5H3.
What are the key properties of tert-butyl 4-[(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]-1,4-diazepane-1-carboxylate has a molecular weight of 372.46 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 53397795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).