tert-butyl (3R)-3-(pentylamino)azepane-1-carboxylate

C16H32N2O2 — CID 164579167

IUPACtert-butyl (3R)-3-(pentylamino)azepane-1-carboxylate
SMILESCCCCCN[C@@H]1CCCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H32N2O2/c1-5-6-8-11-17-14-10-7-9-12-18(13-14)15(19)20-16(2,3)4/h14,17H,5-13H2,1-4H3/t14-/m1/s1
InChIKeyXPKYDOPNQWMPBU-CQSZACIVSA-N
MW284.44 g/mol
LogP3.56
Rot. Bonds5

About tert-butyl (3R)-3-(pentylamino)azepane-1-carboxylate

tert-butyl (3R)-3-(pentylamino)azepane-1-carboxylate (PubChem CID 164579167) has the molecular formula C16H32N2O2 and a molecular weight of 284.44 g/mol. Its IUPAC name is tert-butyl (3R)-3-(pentylamino)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(pentylamino)azepane-1-carboxylate
PubChem CID164579167
Molecular FormulaC16H32N2O2
Molecular Weight284.44 g/mol
Exact Mass284.25
IUPAC Nametert-butyl (3R)-3-(pentylamino)azepane-1-carboxylate
SMILESCCCCCN[C@@H]1CCCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H32N2O2/c1-5-6-8-11-17-14-10-7-9-12-18(13-14)15(19)20-16(2,3)4/h14,17H,5-13H2,1-4H3/t14-/m1/s1
InChIKeyXPKYDOPNQWMPBU-CQSZACIVSA-N
XLogP3.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 53.56
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 3-(4-methylsulfanylbutylamino)azepane-1-carboxylate
CID 107249431
tert-butyl 3-(4-hydroxybutylamino)piperidine-1-carboxylate
CID 106840867
tert-butyl 3-(6-hydroxyhexylamino)piperidine-1-carboxylate
CID 103949538
tert-butyl 3-[(3-methoxy-3-methylbutyl)amino]azepane-1-carboxylate
CID 107249434
tert-butyl 3-(octan-2-ylamino)azepane-1-carboxylate
CID 107249375
tert-butyl (3R)-3-(prop-2-ynylamino)azepane-1-carboxylate
CID 164579162
tert-butyl 3-(2-ethylbutylamino)azepane-1-carboxylate
CID 107249438
tert-butyl 3-(5-hydroxypentylamino)pyrrolidine-1-carboxylate
CID 107302933
tert-butyl 3-(pentylcarbamoyl)piperidine-1-carboxylate
CID 43176190
tert-butyl (3S)-3-[2-(dimethylamino)ethylamino]piperidine-1-carboxylate
CID 86311882
tert-butyl (3R)-3-[2-(dimethylamino)ethylamino]piperidine-1-carboxylate
CID 86311884
tert-butyl (3R)-3-(2-methylpropylamino)piperidine-1-carboxylate
CID 53256504

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(pentylamino)azepane-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(pentylamino)azepane-1-carboxylate (CID 164579167) is tert-butyl (3R)-3-(pentylamino)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(pentylamino)azepane-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(pentylamino)azepane-1-carboxylate is CCCCCN[C@@H]1CCCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-(pentylamino)azepane-1-carboxylate?
The InChIKey is XPKYDOPNQWMPBU-CQSZACIVSA-N. The full InChI is InChI=1S/C16H32N2O2/c1-5-6-8-11-17-14-10-7-9-12-18(13-14)15(19)20-16(2,3)4/h14,17H,5-13H2,1-4H3/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(pentylamino)azepane-1-carboxylate?
tert-butyl (3R)-3-(pentylamino)azepane-1-carboxylate has a molecular weight of 284.44 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(pentylamino)azepane-1-carboxylate is sourced from PubChem (CID 164579167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).