tert-butyl 3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]azepane-1-carboxylate

C17H32N2O4 — CID 107249466

IUPACtert-butyl 3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC(NC2COC(C)(C)OC2)C1
InChIInChI=1S/C17H32N2O4/c1-16(2,3)23-15(20)19-9-7-6-8-13(10-19)18-14-11-21-17(4,5)22-12-14/h13-14,18H,6-12H2,1-5H3
InChIKeyDLGSIIPAIBMBPK-UHFFFAOYSA-N
MW328.45 g/mol
LogP2.52
Rot. Bonds2

About tert-butyl 3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]azepane-1-carboxylate

tert-butyl 3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]azepane-1-carboxylate (PubChem CID 107249466) has the molecular formula C17H32N2O4 and a molecular weight of 328.45 g/mol. Its IUPAC name is tert-butyl 3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]azepane-1-carboxylate
PubChem CID107249466
Molecular FormulaC17H32N2O4
Molecular Weight328.45 g/mol
Exact Mass328.24
IUPAC Nametert-butyl 3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC(NC2COC(C)(C)OC2)C1
InChIInChI=1S/C17H32N2O4/c1-16(2,3)23-15(20)19-9-7-6-8-13(10-19)18-14-11-21-17(4,5)22-12-14/h13-14,18H,6-12H2,1-5H3
InChIKeyDLGSIIPAIBMBPK-UHFFFAOYSA-N
XLogP2.52
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[(2,6-dimethyloxan-4-yl)amino]azepane-1-carboxylate
CID 103923028
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CID 104859796
tert-butyl 3-[(3-aminocyclobutyl)amino]azepane-1-carboxylate
CID 107249368
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 171397391
tert-butyl 3-(piperidin-3-ylamino)azepane-1-carboxylate
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3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]cyclohexane-1-carboxylic acid
CID 107241554
tert-butyl 3-[(2-methylcyclopropyl)amino]piperidine-1-carboxylate
CID 62397126
tert-butyl 3-(piperidin-3-ylamino)piperidine-1-carboxylate
CID 107241492
tert-butyl (3R)-3-(prop-2-ynylamino)azepane-1-carboxylate
CID 164579162
tert-butyl 3-(cyclobutylamino)azetidine-1-carboxylate
CID 53484509
tert-butyl 3-(1-cyclopropylethylamino)azepane-1-carboxylate
CID 103729707
tert-butyl 3-[(3-methoxy-3-methylbutyl)amino]azepane-1-carboxylate
CID 107249434

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]azepane-1-carboxylate (CID 107249466) is tert-butyl 3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC(NC2COC(C)(C)OC2)C1.
What is the InChIKey of tert-butyl 3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]azepane-1-carboxylate?
The InChIKey is DLGSIIPAIBMBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O4/c1-16(2,3)23-15(20)19-9-7-6-8-13(10-19)18-14-11-21-17(4,5)22-12-14/h13-14,18H,6-12H2,1-5H3.
What are the key properties of tert-butyl 3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]azepane-1-carboxylate?
tert-butyl 3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]azepane-1-carboxylate has a molecular weight of 328.45 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]azepane-1-carboxylate is sourced from PubChem (CID 107249466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).