tert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate

C12H24N2O3 — CID 56698914

IUPACtert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(O)(CN)CC1
InChIInChI=1S/C12H24N2O3/c1-11(2,3)17-10(15)14-7-4-5-12(16,9-13)6-8-14/h16H,4-9,13H2,1-3H3
InChIKeyIXTYMZYBENRBEC-UHFFFAOYSA-N
MW244.33 g/mol
LogP1.10
Rot. Bonds1

About tert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate

tert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate (PubChem CID 56698914) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is tert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate
PubChem CID56698914
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Nametert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(O)(CN)CC1
InChIInChI=1S/C12H24N2O3/c1-11(2,3)17-10(15)14-7-4-5-12(16,9-13)6-8-14/h16H,4-9,13H2,1-3H3
InChIKeyIXTYMZYBENRBEC-UHFFFAOYSA-N
XLogP1.10
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate
CID 126502774
tert-butyl (3S)-3-hydroxy-3-(hydroxymethyl)piperidine-1-carboxylate
CID 97172659
tert-butyl 4-hydroxy-4-(nitrosomethyl)piperidine-1-carboxylate
CID 142979907
tert-butyl 4-(aminomethyl)-4-(diethylamino)azepane-1-carboxylate
CID 84816192
tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456
tert-butyl 4-(2,2-difluoroethyl)-4-hydroxypiperidine-1-carboxylate
CID 170341437
tert-butyl 3-(aminooxymethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 105490874
tert-butyl 4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carboxylate;hydrochloride
CID 146082065
4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-4-carboxylic acid
CID 44607608
tert-butyl 3-(aminomethyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 82664676
tert-butyl 3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71630502
tert-butyl 4-(2-aminoethyl)-4-methylpiperidine-1-carboxylate
CID 66660873

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate (CID 56698914) is tert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(O)(CN)CC1.
What is the InChIKey of tert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate?
The InChIKey is IXTYMZYBENRBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-11(2,3)17-10(15)14-7-4-5-12(16,9-13)6-8-14/h16H,4-9,13H2,1-3H3.
What are the key properties of tert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate?
tert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate has a molecular weight of 244.33 g/mol, XLogP of 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate is sourced from PubChem (CID 56698914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).