methyl 2-amino-2-methyl-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)hexanoate

C16H31N3O2 — CID 79163888

IUPACmethyl 2-amino-2-methyl-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)hexanoate
SMILESCOC(=O)C(C)(N)CCCCN1CCC2CCC(C1)N2C
InChIInChI=1S/C16H31N3O2/c1-16(17,15(20)21-3)9-4-5-10-19-11-8-13-6-7-14(12-19)18(13)2/h13-14H,4-12,17H2,1-3H3
InChIKeyLKFKOHILCSJXHF-UHFFFAOYSA-N
MW297.44 g/mol
LogP1.22
Rot. Bonds6

About methyl 2-amino-2-methyl-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)hexanoate

methyl 2-amino-2-methyl-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)hexanoate (PubChem CID 79163888) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is methyl 2-amino-2-methyl-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)hexanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-methyl-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)hexanoate
PubChem CID79163888
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Namemethyl 2-amino-2-methyl-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)hexanoate
SMILESCOC(=O)C(C)(N)CCCCN1CCC2CCC(C1)N2C
InChIInChI=1S/C16H31N3O2/c1-16(17,15(20)21-3)9-4-5-10-19-11-8-13-6-7-14(12-19)18(13)2/h13-14H,4-12,17H2,1-3H3
InChIKeyLKFKOHILCSJXHF-UHFFFAOYSA-N
XLogP1.22
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-amino-2-methyl-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-amino-2-methyl-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pentanoate
CID 79163910
methyl 2-methyl-2-(methylamino)-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pentanoate
CID 79163896
methyl 2-amino-2-methyl-5-(3-morpholin-4-ylpyrrolidin-1-yl)pentanoate
CID 63170970
ethyl 2-amino-2-methyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoate
CID 79175280
2-methyl-2-(methylamino)-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)hexanamide
CID 79163911
2-methyl-2-(methylamino)-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pentanamide
CID 79175376
2-methyl-2-(methylamino)-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)hexan-1-ol
CID 79170911
1-amino-2-methyl-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pentan-2-ol
CID 79171055
methyl 2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutanoate
CID 63151003
methyl 2-(ethylamino)-2-methyl-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propanoate
CID 79174254
methyl 2-amino-6-(4,4-dimethylazepan-1-yl)-2-methylhexanoate
CID 65281847
ethyl 2-amino-6-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylhexanoate
CID 64581948

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-methyl-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)hexanoate?
The IUPAC name of methyl 2-amino-2-methyl-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)hexanoate (CID 79163888) is methyl 2-amino-2-methyl-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)hexanoate.
What is the SMILES notation for methyl 2-amino-2-methyl-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)hexanoate?
The canonical SMILES for methyl 2-amino-2-methyl-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)hexanoate is COC(=O)C(C)(N)CCCCN1CCC2CCC(C1)N2C.
What is the InChIKey of methyl 2-amino-2-methyl-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)hexanoate?
The InChIKey is LKFKOHILCSJXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-16(17,15(20)21-3)9-4-5-10-19-11-8-13-6-7-14(12-19)18(13)2/h13-14H,4-12,17H2,1-3H3.
What are the key properties of methyl 2-amino-2-methyl-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)hexanoate?
methyl 2-amino-2-methyl-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)hexanoate has a molecular weight of 297.44 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-methyl-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)hexanoate is sourced from PubChem (CID 79163888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).