tert-butyl 3-(1-cyclopropylethylamino)azepane-1-carboxylate

C16H30N2O2 — CID 103729707

IUPACtert-butyl 3-(1-cyclopropylethylamino)azepane-1-carboxylate
SMILESCC(NC1CCCCN(C(=O)OC(C)(C)C)C1)C1CC1
InChIInChI=1S/C16H30N2O2/c1-12(13-8-9-13)17-14-7-5-6-10-18(11-14)15(19)20-16(2,3)4/h12-14,17H,5-11H2,1-4H3
InChIKeyAQXQXCDHUNKZGK-UHFFFAOYSA-N
MW282.43 g/mol
LogP3.16
Rot. Bonds3

About tert-butyl 3-(1-cyclopropylethylamino)azepane-1-carboxylate

tert-butyl 3-(1-cyclopropylethylamino)azepane-1-carboxylate (PubChem CID 103729707) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is tert-butyl 3-(1-cyclopropylethylamino)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-cyclopropylethylamino)azepane-1-carboxylate
PubChem CID103729707
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Nametert-butyl 3-(1-cyclopropylethylamino)azepane-1-carboxylate
SMILESCC(NC1CCCCN(C(=O)OC(C)(C)C)C1)C1CC1
InChIInChI=1S/C16H30N2O2/c1-12(13-8-9-13)17-14-7-5-6-10-18(11-14)15(19)20-16(2,3)4/h12-14,17H,5-11H2,1-4H3
InChIKeyAQXQXCDHUNKZGK-UHFFFAOYSA-N
XLogP3.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[1-(cyclohexylamino)ethyl]piperidine-1-carboxylate
CID 103649308
tert-butyl 4-(1-cyclopropylethylamino)azepane-1-carboxylate
CID 103980938
tert-butyl 4-[[(1S)-1-cyclopentylethyl]amino]piperidine-1-carboxylate
CID 81389556
tert-butyl 3-[1-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate
CID 103783530
tert-butyl 4-(1-cyclopropylethylamino)piperidine-1-carboxylate
CID 43652193
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 171397391
tert-butyl (3R)-3-(2-methylpropylamino)piperidine-1-carboxylate
CID 53256504
tert-butyl 3-[1-(propan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 55212997
tert-butyl 3-(octan-2-ylamino)azepane-1-carboxylate
CID 107249375
tert-butyl 3-[(1-cyclopropyl-2-methoxyethyl)amino]piperidine-1-carboxylate
CID 103783719
tert-butyl (4R)-4-[[(1R)-1-(oxan-4-yl)ethyl]amino]azepane-1-carboxylate
CID 99821438
tert-butyl (4S)-4-[[(1S)-1-(oxan-4-yl)ethyl]amino]azepane-1-carboxylate
CID 99821439

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-cyclopropylethylamino)azepane-1-carboxylate?
The IUPAC name of tert-butyl 3-(1-cyclopropylethylamino)azepane-1-carboxylate (CID 103729707) is tert-butyl 3-(1-cyclopropylethylamino)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-cyclopropylethylamino)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1-cyclopropylethylamino)azepane-1-carboxylate is CC(NC1CCCCN(C(=O)OC(C)(C)C)C1)C1CC1.
What is the InChIKey of tert-butyl 3-(1-cyclopropylethylamino)azepane-1-carboxylate?
The InChIKey is AQXQXCDHUNKZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-12(13-8-9-13)17-14-7-5-6-10-18(11-14)15(19)20-16(2,3)4/h12-14,17H,5-11H2,1-4H3.
What are the key properties of tert-butyl 3-(1-cyclopropylethylamino)azepane-1-carboxylate?
tert-butyl 3-(1-cyclopropylethylamino)azepane-1-carboxylate has a molecular weight of 282.43 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-cyclopropylethylamino)azepane-1-carboxylate is sourced from PubChem (CID 103729707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).