tert-butyl (4S)-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]azepane-1-carboxylate

C18H34N2O3 — CID 99821439

IUPACtert-butyl (4S)-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]azepane-1-carboxylate
SMILESC[C@H](N[C@H]1CCCN(C(=O)OC(C)(C)C)CC1)C1CCOCC1
InChIInChI=1S/C18H34N2O3/c1-14(15-8-12-22-13-9-15)19-16-6-5-10-20(11-7-16)17(21)23-18(2,3)4/h14-16,19H,5-13H2,1-4H3/t14-,16-/m0/s1
InChIKeyFUYMNNJYXHXJAV-HOCLYGCPSA-N
MW326.48 g/mol
LogP3.18
Rot. Bonds3

About tert-butyl (4S)-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]azepane-1-carboxylate

tert-butyl (4S)-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]azepane-1-carboxylate (PubChem CID 99821439) has the molecular formula C18H34N2O3 and a molecular weight of 326.48 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]azepane-1-carboxylate
PubChem CID99821439
Molecular FormulaC18H34N2O3
Molecular Weight326.48 g/mol
Exact Mass326.26
IUPAC Nametert-butyl (4S)-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]azepane-1-carboxylate
SMILESC[C@H](N[C@H]1CCCN(C(=O)OC(C)(C)C)CC1)C1CCOCC1
InChIInChI=1S/C18H34N2O3/c1-14(15-8-12-22-13-9-15)19-16-6-5-10-20(11-7-16)17(21)23-18(2,3)4/h14-16,19H,5-13H2,1-4H3/t14-,16-/m0/s1
InChIKeyFUYMNNJYXHXJAV-HOCLYGCPSA-N
XLogP3.18
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (4S)-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]azepane-1-carboxylate with MolForge

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Related Compounds

tert-butyl (4R)-4-[[(1R)-1-(oxan-4-yl)ethyl]amino]azepane-1-carboxylate
CID 99821438
tert-butyl 4-(1-cyclopropylethylamino)azepane-1-carboxylate
CID 103980938
tert-butyl 3-[1-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate
CID 103783530
tert-butyl 4-[1-(oxolan-3-yl)ethylamino]piperidine-1-carboxylate
CID 115677343
tert-butyl 4-[[(1S)-1-cyclopentylethyl]amino]piperidine-1-carboxylate
CID 81389556
tert-butyl 4-(1-cyclopropylethylamino)piperidine-1-carboxylate
CID 43652193
tert-butyl 3-[1-(cyclohexylamino)ethyl]piperidine-1-carboxylate
CID 103649308
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid
CID 103981851
tert-butyl 3-(1-cyclopropylethylamino)azepane-1-carboxylate
CID 103729707
tert-butyl 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]azepane-1-carboxylate
CID 103981825
tert-butyl 5-(1-aminoethyl)azocane-1-carboxylate
CID 166746033
tert-butyl 4-(pentan-2-ylamino)azepane-1-carboxylate
CID 103980373

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]azepane-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]azepane-1-carboxylate (CID 99821439) is tert-butyl (4S)-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]azepane-1-carboxylate is C[C@H](N[C@H]1CCCN(C(=O)OC(C)(C)C)CC1)C1CCOCC1.
What is the InChIKey of tert-butyl (4S)-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]azepane-1-carboxylate?
The InChIKey is FUYMNNJYXHXJAV-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H34N2O3/c1-14(15-8-12-22-13-9-15)19-16-6-5-10-20(11-7-16)17(21)23-18(2,3)4/h14-16,19H,5-13H2,1-4H3/t14-,16-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]azepane-1-carboxylate?
tert-butyl (4S)-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]azepane-1-carboxylate has a molecular weight of 326.48 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]azepane-1-carboxylate is sourced from PubChem (CID 99821439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).