tert-butyl 3-[(2,6-dimethyloxan-4-yl)amino]azepane-1-carboxylate

C18H34N2O3 — CID 103923028

IUPACtert-butyl 3-[(2,6-dimethyloxan-4-yl)amino]azepane-1-carboxylate
SMILESCC1CC(NC2CCCCN(C(=O)OC(C)(C)C)C2)CC(C)O1
InChIInChI=1S/C18H34N2O3/c1-13-10-16(11-14(2)22-13)19-15-8-6-7-9-20(12-15)17(21)23-18(3,4)5/h13-16,19H,6-12H2,1-5H3
InChIKeyPELKDZZYJFJDTF-UHFFFAOYSA-N
MW326.48 g/mol
LogP3.32
Rot. Bonds2

About tert-butyl 3-[(2,6-dimethyloxan-4-yl)amino]azepane-1-carboxylate

tert-butyl 3-[(2,6-dimethyloxan-4-yl)amino]azepane-1-carboxylate (PubChem CID 103923028) has the molecular formula C18H34N2O3 and a molecular weight of 326.48 g/mol. Its IUPAC name is tert-butyl 3-[(2,6-dimethyloxan-4-yl)amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2,6-dimethyloxan-4-yl)amino]azepane-1-carboxylate
PubChem CID103923028
Molecular FormulaC18H34N2O3
Molecular Weight326.48 g/mol
Exact Mass326.26
IUPAC Nametert-butyl 3-[(2,6-dimethyloxan-4-yl)amino]azepane-1-carboxylate
SMILESCC1CC(NC2CCCCN(C(=O)OC(C)(C)C)C2)CC(C)O1
InChIInChI=1S/C18H34N2O3/c1-13-10-16(11-14(2)22-13)19-15-8-6-7-9-20(12-15)17(21)23-18(3,4)5/h13-16,19H,6-12H2,1-5H3
InChIKeyPELKDZZYJFJDTF-UHFFFAOYSA-N
XLogP3.32
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(3-methylcyclobutyl)amino]azepane-1-carboxylate
CID 104859796
tert-butyl 3-[(3-aminocyclobutyl)amino]azepane-1-carboxylate
CID 107249368
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-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]azepane-1-carboxylate
CID 107249466
tert-butyl 3-[(3-methylcyclobutyl)amino]pyrrolidine-1-carboxylate
CID 115735709
tert-butyl 3-(piperidin-3-ylamino)azepane-1-carboxylate
CID 107249352
tert-butyl 3-[(3-ethoxycyclobutyl)amino]piperidine-1-carboxylate
CID 103917519
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 171397391
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2,6-dimethyloxan-4-yl)amino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2,6-dimethyloxan-4-yl)amino]azepane-1-carboxylate (CID 103923028) is tert-butyl 3-[(2,6-dimethyloxan-4-yl)amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2,6-dimethyloxan-4-yl)amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2,6-dimethyloxan-4-yl)amino]azepane-1-carboxylate is CC1CC(NC2CCCCN(C(=O)OC(C)(C)C)C2)CC(C)O1.
What is the InChIKey of tert-butyl 3-[(2,6-dimethyloxan-4-yl)amino]azepane-1-carboxylate?
The InChIKey is PELKDZZYJFJDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O3/c1-13-10-16(11-14(2)22-13)19-15-8-6-7-9-20(12-15)17(21)23-18(3,4)5/h13-16,19H,6-12H2,1-5H3.
What are the key properties of tert-butyl 3-[(2,6-dimethyloxan-4-yl)amino]azepane-1-carboxylate?
tert-butyl 3-[(2,6-dimethyloxan-4-yl)amino]azepane-1-carboxylate has a molecular weight of 326.48 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2,6-dimethyloxan-4-yl)amino]azepane-1-carboxylate is sourced from PubChem (CID 103923028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).