methyl 3-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]-2-(4-methylphenyl)propanoate;hydrochloride

C21H31ClN2O3 — CID 120989335

IUPACmethyl 3-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]-2-(4-methylphenyl)propanoate;hydrochloride
SMILESCOC(=O)C(CNC(=O)C1CC2CCCC(C1)C2N)c1ccc(C)cc1.Cl
InChIInChI=1S/C21H30N2O3.ClH/c1-13-6-8-14(9-7-13)18(21(25)26-2)12-23-20(24)17-10-15-4-3-5-16(11-17)19(15)22;/h6-9,15-19H,3-5,10-12,22H2,1-2H3,(H,23,24);1H
InChIKeyOPKSKKUFILYDEM-UHFFFAOYSA-N
MW394.94 g/mol
LogP2.94
Rot. Bonds5

About methyl 3-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]-2-(4-methylphenyl)propanoate;hydrochloride

methyl 3-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]-2-(4-methylphenyl)propanoate;hydrochloride (PubChem CID 120989335) has the molecular formula C21H31ClN2O3 and a molecular weight of 394.94 g/mol. Its IUPAC name is methyl 3-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]-2-(4-methylphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]-2-(4-methylphenyl)propanoate;hydrochloride
PubChem CID120989335
Molecular FormulaC21H31ClN2O3
Molecular Weight394.94 g/mol
Exact Mass394.20
IUPAC Namemethyl 3-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]-2-(4-methylphenyl)propanoate;hydrochloride
SMILESCOC(=O)C(CNC(=O)C1CC2CCCC(C1)C2N)c1ccc(C)cc1.Cl
InChIInChI=1S/C21H30N2O3.ClH/c1-13-6-8-14(9-7-13)18(21(25)26-2)12-23-20(24)17-10-15-4-3-5-16(11-17)19(15)22;/h6-9,15-19H,3-5,10-12,22H2,1-2H3,(H,23,24);1H
InChIKeyOPKSKKUFILYDEM-UHFFFAOYSA-N
XLogP2.94
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.94
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]-2-(4-methylphenyl)propanoate;hydrochloride with MolForge

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Related Compounds

9-amino-N-[2-(4-chlorophenoxy)propyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120991264
9-amino-N-[1-(3,5-dimethylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120989321
methyl 4-[2-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]ethyl]benzoate;hydrochloride
CID 120984703
9-amino-N-[2-(2-methoxy-5-methylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120984011
9-amino-N-[2-(2-fluorophenoxy)propyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120991075
methyl (2S)-2-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]propanoate
CID 120985037
3-amino-N-[2-(4-methylphenyl)propyl]cyclohexane-1-carboxamide
CID 119795763
9-amino-N-[cyclopropyl-(4-methoxyphenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120985157
methyl 3-[(2-amino-3-methoxypropanoyl)amino]-2-(4-methylphenyl)propanoate
CID 120989334
9-amino-N-[(2-ethylphenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120990581
9-amino-N-[2-(3,5-dimethylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120990611
9-amino-N-[1-(4-chlorophenyl)propyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120984546

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]-2-(4-methylphenyl)propanoate;hydrochloride?
The IUPAC name of methyl 3-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]-2-(4-methylphenyl)propanoate;hydrochloride (CID 120989335) is methyl 3-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]-2-(4-methylphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]-2-(4-methylphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl 3-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]-2-(4-methylphenyl)propanoate;hydrochloride is COC(=O)C(CNC(=O)C1CC2CCCC(C1)C2N)c1ccc(C)cc1.Cl.
What is the InChIKey of methyl 3-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]-2-(4-methylphenyl)propanoate;hydrochloride?
The InChIKey is OPKSKKUFILYDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3.ClH/c1-13-6-8-14(9-7-13)18(21(25)26-2)12-23-20(24)17-10-15-4-3-5-16(11-17)19(15)22;/h6-9,15-19H,3-5,10-12,22H2,1-2H3,(H,23,24);1H.
What are the key properties of methyl 3-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]-2-(4-methylphenyl)propanoate;hydrochloride?
methyl 3-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]-2-(4-methylphenyl)propanoate;hydrochloride has a molecular weight of 394.94 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]-2-(4-methylphenyl)propanoate;hydrochloride is sourced from PubChem (CID 120989335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).