tert-butyl (4S,5S)-4-amino-5-methylazepane-1-carboxylate

C12H24N2O2 — CID 124523400

IUPACtert-butyl (4S,5S)-4-amino-5-methylazepane-1-carboxylate
SMILESC[C@H]1CCN(C(=O)OC(C)(C)C)CC[C@@H]1N
InChIInChI=1S/C12H24N2O2/c1-9-5-7-14(8-6-10(9)13)11(15)16-12(2,3)4/h9-10H,5-8,13H2,1-4H3/t9-,10-/m0/s1
InChIKeyLXHKJNUHNLXPDI-UWVGGRQHSA-N
MW228.34 g/mol
LogP1.98
Rot. Bonds

About tert-butyl (4S,5S)-4-amino-5-methylazepane-1-carboxylate

tert-butyl (4S,5S)-4-amino-5-methylazepane-1-carboxylate (PubChem CID 124523400) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is tert-butyl (4S,5S)-4-amino-5-methylazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-4-amino-5-methylazepane-1-carboxylate
PubChem CID124523400
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Nametert-butyl (4S,5S)-4-amino-5-methylazepane-1-carboxylate
SMILESC[C@H]1CCN(C(=O)OC(C)(C)C)CC[C@@H]1N
InChIInChI=1S/C12H24N2O2/c1-9-5-7-14(8-6-10(9)13)11(15)16-12(2,3)4/h9-10H,5-8,13H2,1-4H3/t9-,10-/m0/s1
InChIKeyLXHKJNUHNLXPDI-UWVGGRQHSA-N
XLogP1.98
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S,4R)-4-amino-3-methylpiperidine-1-carboxylate;hydrochloride
CID 121229157
tert-butyl 4-(aminomethyl)-5-methylazepane-1-carboxylate
CID 84801702
tert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate
CID 124523390
tert-butyl (3R,4S)-4-amino-3-cyclopropylpiperidine-1-carboxylate
CID 155905077
tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;hydrochloride
CID 127264231
tert-butyl 4-aminosulfanylpiperidine-1-carboxylate
CID 135202849
tert-butyl 4-[methyl(sulfamoyl)amino]piperidine-1-carboxylate
CID 167049164
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl (3R,4R)-3-amino-4-propan-2-ylpiperidine-1-carboxylate
CID 76844460
tert-butyl 4-amino-3-methoxypiperidine-1-carboxylate;hydrochloride
CID 138108445
tert-butyl (3R,4S)-4-amino-3-methoxypiperidine-1-carboxylate;hydrochloride
CID 138393699
tert-butyl (3R,4R)-4-amino-3-(trifluoromethyl)piperidine-1-carboxylate
CID 86327283

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-4-amino-5-methylazepane-1-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-4-amino-5-methylazepane-1-carboxylate (CID 124523400) is tert-butyl (4S,5S)-4-amino-5-methylazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-4-amino-5-methylazepane-1-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-4-amino-5-methylazepane-1-carboxylate is C[C@H]1CCN(C(=O)OC(C)(C)C)CC[C@@H]1N.
What is the InChIKey of tert-butyl (4S,5S)-4-amino-5-methylazepane-1-carboxylate?
The InChIKey is LXHKJNUHNLXPDI-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-9-5-7-14(8-6-10(9)13)11(15)16-12(2,3)4/h9-10H,5-8,13H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of tert-butyl (4S,5S)-4-amino-5-methylazepane-1-carboxylate?
tert-butyl (4S,5S)-4-amino-5-methylazepane-1-carboxylate has a molecular weight of 228.34 g/mol, XLogP of 1.98, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-4-amino-5-methylazepane-1-carboxylate is sourced from PubChem (CID 124523400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).