tert-butyl (3R)-3-(prop-2-ynylamino)azepane-1-carboxylate

C14H24N2O2 — CID 164579162

IUPACtert-butyl (3R)-3-(prop-2-ynylamino)azepane-1-carboxylate
SMILESC#CCN[C@@H]1CCCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H24N2O2/c1-5-9-15-12-8-6-7-10-16(11-12)13(17)18-14(2,3)4/h1,12,15H,6-11H2,2-4H3/t12-/m1/s1
InChIKeyFGWCHYLQAWCARA-GFCCVEGCSA-N
MW252.36 g/mol
LogP2.00
Rot. Bonds2

About tert-butyl (3R)-3-(prop-2-ynylamino)azepane-1-carboxylate

tert-butyl (3R)-3-(prop-2-ynylamino)azepane-1-carboxylate (PubChem CID 164579162) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is tert-butyl (3R)-3-(prop-2-ynylamino)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(prop-2-ynylamino)azepane-1-carboxylate
PubChem CID164579162
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Nametert-butyl (3R)-3-(prop-2-ynylamino)azepane-1-carboxylate
SMILESC#CCN[C@@H]1CCCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H24N2O2/c1-5-9-15-12-8-6-7-10-16(11-12)13(17)18-14(2,3)4/h1,12,15H,6-11H2,2-4H3/t12-/m1/s1
InChIKeyFGWCHYLQAWCARA-GFCCVEGCSA-N
XLogP2.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(2-ethylbutylamino)azepane-1-carboxylate
CID 107249438
tert-butyl 4-(prop-2-ynylamino)piperidine-1-carboxylate
CID 43652133
tert-butyl (3R)-3-(2-methylpropylamino)piperidine-1-carboxylate
CID 53256504
tert-butyl (3R)-3-(pentylamino)azepane-1-carboxylate
CID 164579167
tert-butyl 3-[(3-methoxy-3-methylbutyl)amino]azepane-1-carboxylate
CID 107249434
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 171397391
tert-butyl 3-(4-methylsulfanylbutylamino)azepane-1-carboxylate
CID 107249431
tert-butyl 3-[(2-oxo-2-piperidin-1-ylethyl)amino]pyrrolidine-1-carboxylate
CID 103801756
tert-butyl (3R)-3-(pent-3-ynylamino)piperidine-1-carboxylate
CID 172535316
tert-butyl 3-(cycloheptylmethylamino)pyrrolidine-1-carboxylate
CID 107239420
tert-butyl 3-(4-hydroxybutylamino)piperidine-1-carboxylate
CID 106840867
tert-butyl (3S)-3-[2-(dimethylamino)ethylamino]piperidine-1-carboxylate
CID 86311882

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(prop-2-ynylamino)azepane-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(prop-2-ynylamino)azepane-1-carboxylate (CID 164579162) is tert-butyl (3R)-3-(prop-2-ynylamino)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(prop-2-ynylamino)azepane-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(prop-2-ynylamino)azepane-1-carboxylate is C#CCN[C@@H]1CCCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-(prop-2-ynylamino)azepane-1-carboxylate?
The InChIKey is FGWCHYLQAWCARA-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-5-9-15-12-8-6-7-10-16(11-12)13(17)18-14(2,3)4/h1,12,15H,6-11H2,2-4H3/t12-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(prop-2-ynylamino)azepane-1-carboxylate?
tert-butyl (3R)-3-(prop-2-ynylamino)azepane-1-carboxylate has a molecular weight of 252.36 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(prop-2-ynylamino)azepane-1-carboxylate is sourced from PubChem (CID 164579162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).