methyl 5-[[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]-2-methoxybenzoate;hydrochloride

C20H29ClN2O4 — CID 120985040

IUPACmethyl 5-[[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]-2-methoxybenzoate;hydrochloride
SMILESCOC(=O)c1cc(CNC(=O)C2CC3CCCC(C2)C3N)ccc1OC.Cl
InChIInChI=1S/C20H28N2O4.ClH/c1-25-17-7-6-12(8-16(17)20(24)26-2)11-22-19(23)15-9-13-4-3-5-14(10-15)18(13)21;/h6-8,13-15,18H,3-5,9-11,21H2,1-2H3,(H,22,23);1H
InChIKeyORCKZJMIPFIJNZ-UHFFFAOYSA-N
MW396.92 g/mol
LogP2.67
Rot. Bonds5

About methyl 5-[[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]-2-methoxybenzoate;hydrochloride

methyl 5-[[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]-2-methoxybenzoate;hydrochloride (PubChem CID 120985040) has the molecular formula C20H29ClN2O4 and a molecular weight of 396.92 g/mol. Its IUPAC name is methyl 5-[[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]-2-methoxybenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 5-[[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]-2-methoxybenzoate;hydrochloride
PubChem CID120985040
Molecular FormulaC20H29ClN2O4
Molecular Weight396.92 g/mol
Exact Mass396.18
IUPAC Namemethyl 5-[[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]-2-methoxybenzoate;hydrochloride
SMILESCOC(=O)c1cc(CNC(=O)C2CC3CCCC(C2)C3N)ccc1OC.Cl
InChIInChI=1S/C20H28N2O4.ClH/c1-25-17-7-6-12(8-16(17)20(24)26-2)11-22-19(23)15-9-13-4-3-5-14(10-15)18(13)21;/h6-8,13-15,18H,3-5,9-11,21H2,1-2H3,(H,22,23);1H
InChIKeyORCKZJMIPFIJNZ-UHFFFAOYSA-N
XLogP2.67
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]-2-methoxybenzoate;hydrochloride with MolForge

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Related Compounds

methyl 5-[(cyclobutanecarbonylamino)methyl]-2-methoxybenzoate
CID 27817531
9-amino-N-[(3-methoxy-4-propoxyphenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120985722
9-amino-N-[(3,4-difluorophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120985269
methyl 5-[[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]furan-2-carboxylate
CID 120994216
9-amino-N-[(2,3-dimethoxyphenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120985305
N-[(4-acetamidophenyl)methyl]-9-aminobicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120984718
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-[(2,3-dimethyl-1H-indol-5-yl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120987588
9-amino-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120988428
9-amino-N-[[3-(ethylcarbamoyl)phenyl]methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120986134
9-amino-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120986011

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]-2-methoxybenzoate;hydrochloride?
The IUPAC name of methyl 5-[[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]-2-methoxybenzoate;hydrochloride (CID 120985040) is methyl 5-[[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]-2-methoxybenzoate;hydrochloride.
What is the SMILES notation for methyl 5-[[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]-2-methoxybenzoate;hydrochloride?
The canonical SMILES for methyl 5-[[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]-2-methoxybenzoate;hydrochloride is COC(=O)c1cc(CNC(=O)C2CC3CCCC(C2)C3N)ccc1OC.Cl.
What is the InChIKey of methyl 5-[[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]-2-methoxybenzoate;hydrochloride?
The InChIKey is ORCKZJMIPFIJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4.ClH/c1-25-17-7-6-12(8-16(17)20(24)26-2)11-22-19(23)15-9-13-4-3-5-14(10-15)18(13)21;/h6-8,13-15,18H,3-5,9-11,21H2,1-2H3,(H,22,23);1H.
What are the key properties of methyl 5-[[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]-2-methoxybenzoate;hydrochloride?
methyl 5-[[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]-2-methoxybenzoate;hydrochloride has a molecular weight of 396.92 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]-2-methoxybenzoate;hydrochloride is sourced from PubChem (CID 120985040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).