tert-butyl 3-(octan-2-ylamino)azepane-1-carboxylate

C19H38N2O2 — CID 107249375

IUPACtert-butyl 3-(octan-2-ylamino)azepane-1-carboxylate
SMILESCCCCCCC(C)NC1CCCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H38N2O2/c1-6-7-8-9-12-16(2)20-17-13-10-11-14-21(15-17)18(22)23-19(3,4)5/h16-17,20H,6-15H2,1-5H3
InChIKeyKDAFQWSXDNAJRV-UHFFFAOYSA-N
MW326.53 g/mol
LogP4.72
Rot. Bonds7

About tert-butyl 3-(octan-2-ylamino)azepane-1-carboxylate

tert-butyl 3-(octan-2-ylamino)azepane-1-carboxylate (PubChem CID 107249375) has the molecular formula C19H38N2O2 and a molecular weight of 326.53 g/mol. Its IUPAC name is tert-butyl 3-(octan-2-ylamino)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(octan-2-ylamino)azepane-1-carboxylate
PubChem CID107249375
Molecular FormulaC19H38N2O2
Molecular Weight326.53 g/mol
Exact Mass326.29
IUPAC Nametert-butyl 3-(octan-2-ylamino)azepane-1-carboxylate
SMILESCCCCCCC(C)NC1CCCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H38N2O2/c1-6-7-8-9-12-16(2)20-17-13-10-11-14-21(15-17)18(22)23-19(3,4)5/h16-17,20H,6-15H2,1-5H3
InChIKeyKDAFQWSXDNAJRV-UHFFFAOYSA-N
XLogP4.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.53
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-3-(pentylamino)azepane-1-carboxylate
CID 164579167
tert-butyl 3-[1-(octan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 113232684
tert-butyl 3-(hexan-2-ylamino)azetidine-1-carboxylate
CID 63303190
tert-butyl 4-(pentan-2-ylamino)azepane-1-carboxylate
CID 103980373
tert-butyl 3-(1-cyclopropylethylamino)azepane-1-carboxylate
CID 103729707
tert-butyl 3-[1-(dimethylamino)propan-2-ylamino]piperidine-1-carboxylate
CID 82944881
tert-butyl 3-(2-ethylbutylamino)azepane-1-carboxylate
CID 107249438
tert-butyl 3-(1-piperidin-2-ylpropan-2-ylamino)piperidine-1-carboxylate
CID 107241518
tert-butyl (3R)-3-(2-methylpropylamino)piperidine-1-carboxylate
CID 53256504
tert-butyl (3R)-3-(prop-2-ynylamino)azepane-1-carboxylate
CID 164579162
tert-butyl 7-nonyl-azacyclododecane-1-carboxylate
CID 139299125
tert-butyl 3-(1-aminopropan-2-ylamino)pyrrolidine-1-carboxylate
CID 107239410

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(octan-2-ylamino)azepane-1-carboxylate?
The IUPAC name of tert-butyl 3-(octan-2-ylamino)azepane-1-carboxylate (CID 107249375) is tert-butyl 3-(octan-2-ylamino)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(octan-2-ylamino)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-(octan-2-ylamino)azepane-1-carboxylate is CCCCCCC(C)NC1CCCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(octan-2-ylamino)azepane-1-carboxylate?
The InChIKey is KDAFQWSXDNAJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N2O2/c1-6-7-8-9-12-16(2)20-17-13-10-11-14-21(15-17)18(22)23-19(3,4)5/h16-17,20H,6-15H2,1-5H3.
What are the key properties of tert-butyl 3-(octan-2-ylamino)azepane-1-carboxylate?
tert-butyl 3-(octan-2-ylamino)azepane-1-carboxylate has a molecular weight of 326.53 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(octan-2-ylamino)azepane-1-carboxylate is sourced from PubChem (CID 107249375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).