methyl 2-amino-6-(4,4-dimethylazepan-1-yl)-2-methylhexanoate

C16H32N2O2 — CID 65281847

IUPACmethyl 2-amino-6-(4,4-dimethylazepan-1-yl)-2-methylhexanoate
SMILESCOC(=O)C(C)(N)CCCCN1CCCC(C)(C)CC1
InChIInChI=1S/C16H32N2O2/c1-15(2)8-7-12-18(13-10-15)11-6-5-9-16(3,17)14(19)20-4/h5-13,17H2,1-4H3
InChIKeyKHMUOJDIMOJKMJ-UHFFFAOYSA-N
MW284.44 g/mol
LogP2.56
Rot. Bonds6

About methyl 2-amino-6-(4,4-dimethylazepan-1-yl)-2-methylhexanoate

methyl 2-amino-6-(4,4-dimethylazepan-1-yl)-2-methylhexanoate (PubChem CID 65281847) has the molecular formula C16H32N2O2 and a molecular weight of 284.44 g/mol. Its IUPAC name is methyl 2-amino-6-(4,4-dimethylazepan-1-yl)-2-methylhexanoate.

Molecular Properties

Compound Namemethyl 2-amino-6-(4,4-dimethylazepan-1-yl)-2-methylhexanoate
PubChem CID65281847
Molecular FormulaC16H32N2O2
Molecular Weight284.44 g/mol
Exact Mass284.25
IUPAC Namemethyl 2-amino-6-(4,4-dimethylazepan-1-yl)-2-methylhexanoate
SMILESCOC(=O)C(C)(N)CCCCN1CCCC(C)(C)CC1
InChIInChI=1S/C16H32N2O2/c1-15(2)8-7-12-18(13-10-15)11-6-5-9-16(3,17)14(19)20-4/h5-13,17H2,1-4H3
InChIKeyKHMUOJDIMOJKMJ-UHFFFAOYSA-N
XLogP2.56
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-4-(4-ethyl-4-methylpiperidin-1-yl)-2-methylbutanoate
CID 63159036
6-(4,4-dimethylazepan-1-yl)-2-methyl-2-(methylamino)hexanoic acid
CID 65281759
6-(4,4-dimethylazepan-1-yl)-2-(ethylamino)-2-methylhexanamide
CID 65281853
methyl 2-amino-2-cyclopropyl-3-(4,4-dimethylazepan-1-yl)propanoate
CID 65282048
5-(4,4-dimethylazepan-1-yl)-2-(ethylamino)-2-methylpentanoic acid
CID 65281659
5-(4,4-dimethylazepan-1-yl)-2-methyl-2-(methylamino)pentanoic acid
CID 65281849
methyl 2-amino-2-methyl-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)hexanoate
CID 79163888
6-(4,4-dimethylpiperidin-1-yl)-2,2-dimethylhexanoic acid
CID 106714030
4-(4,4-dimethylazepan-1-yl)-2-(ethylamino)-2-methylbutanoic acid
CID 65282286
4-(4,4-dimethylazepan-1-yl)-2-methylbutan-2-ol
CID 79361847
tert-butyl 4-(4,4-dimethylazepan-1-yl)butanoate;hydrochloride
CID 119040963
4-(4,4-dimethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)butanamide
CID 65281752

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-(4,4-dimethylazepan-1-yl)-2-methylhexanoate?
The IUPAC name of methyl 2-amino-6-(4,4-dimethylazepan-1-yl)-2-methylhexanoate (CID 65281847) is methyl 2-amino-6-(4,4-dimethylazepan-1-yl)-2-methylhexanoate.
What is the SMILES notation for methyl 2-amino-6-(4,4-dimethylazepan-1-yl)-2-methylhexanoate?
The canonical SMILES for methyl 2-amino-6-(4,4-dimethylazepan-1-yl)-2-methylhexanoate is COC(=O)C(C)(N)CCCCN1CCCC(C)(C)CC1.
What is the InChIKey of methyl 2-amino-6-(4,4-dimethylazepan-1-yl)-2-methylhexanoate?
The InChIKey is KHMUOJDIMOJKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2/c1-15(2)8-7-12-18(13-10-15)11-6-5-9-16(3,17)14(19)20-4/h5-13,17H2,1-4H3.
What are the key properties of methyl 2-amino-6-(4,4-dimethylazepan-1-yl)-2-methylhexanoate?
methyl 2-amino-6-(4,4-dimethylazepan-1-yl)-2-methylhexanoate has a molecular weight of 284.44 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-(4,4-dimethylazepan-1-yl)-2-methylhexanoate is sourced from PubChem (CID 65281847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).