tert-butyl (5R)-5-(1H-imidazol-2-ylmethylamino)-3,3-dimethylazepane-1-carboxylate

C17H30N4O2 — CID 164636197

IUPACtert-butyl (5R)-5-(1H-imidazol-2-ylmethylamino)-3,3-dimethylazepane-1-carboxylate
SMILESCC1(C)C[C@@H](NCc2ncc[nH]2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H30N4O2/c1-16(2,3)23-15(22)21-9-6-13(10-17(4,5)12-21)20-11-14-18-7-8-19-14/h7-8,13,20H,6,9-12H2,1-5H3,(H,18,19)/t13-/m0/s1
InChIKeyJJCSEHCYIWPIOH-ZDUSSCGKSA-N
MW322.45 g/mol
LogP2.92
Rot. Bonds3

About tert-butyl (5R)-5-(1H-imidazol-2-ylmethylamino)-3,3-dimethylazepane-1-carboxylate

tert-butyl (5R)-5-(1H-imidazol-2-ylmethylamino)-3,3-dimethylazepane-1-carboxylate (PubChem CID 164636197) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl (5R)-5-(1H-imidazol-2-ylmethylamino)-3,3-dimethylazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-5-(1H-imidazol-2-ylmethylamino)-3,3-dimethylazepane-1-carboxylate
PubChem CID164636197
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Nametert-butyl (5R)-5-(1H-imidazol-2-ylmethylamino)-3,3-dimethylazepane-1-carboxylate
SMILESCC1(C)C[C@@H](NCc2ncc[nH]2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H30N4O2/c1-16(2,3)23-15(22)21-9-6-13(10-17(4,5)12-21)20-11-14-18-7-8-19-14/h7-8,13,20H,6,9-12H2,1-5H3,(H,18,19)/t13-/m0/s1
InChIKeyJJCSEHCYIWPIOH-ZDUSSCGKSA-N
XLogP2.92
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-5-(1H-imidazol-2-ylmethylamino)-3,3-dimethylazepane-1-carboxylate?
The IUPAC name of tert-butyl (5R)-5-(1H-imidazol-2-ylmethylamino)-3,3-dimethylazepane-1-carboxylate (CID 164636197) is tert-butyl (5R)-5-(1H-imidazol-2-ylmethylamino)-3,3-dimethylazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (5R)-5-(1H-imidazol-2-ylmethylamino)-3,3-dimethylazepane-1-carboxylate?
The canonical SMILES for tert-butyl (5R)-5-(1H-imidazol-2-ylmethylamino)-3,3-dimethylazepane-1-carboxylate is CC1(C)C[C@@H](NCc2ncc[nH]2)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (5R)-5-(1H-imidazol-2-ylmethylamino)-3,3-dimethylazepane-1-carboxylate?
The InChIKey is JJCSEHCYIWPIOH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-16(2,3)23-15(22)21-9-6-13(10-17(4,5)12-21)20-11-14-18-7-8-19-14/h7-8,13,20H,6,9-12H2,1-5H3,(H,18,19)/t13-/m0/s1.
What are the key properties of tert-butyl (5R)-5-(1H-imidazol-2-ylmethylamino)-3,3-dimethylazepane-1-carboxylate?
tert-butyl (5R)-5-(1H-imidazol-2-ylmethylamino)-3,3-dimethylazepane-1-carboxylate has a molecular weight of 322.45 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-5-(1H-imidazol-2-ylmethylamino)-3,3-dimethylazepane-1-carboxylate is sourced from PubChem (CID 164636197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).