methyl 4-[[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]benzoate

C19H23NO4 — CID 18084141

IUPACmethyl 4-[[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C2CC3CCCC(C2)C3=O)cc1
InChIInChI=1S/C19H23NO4/c1-24-19(23)13-7-5-12(6-8-13)11-20-18(22)16-9-14-3-2-4-15(10-16)17(14)21/h5-8,14-16H,2-4,9-11H2,1H3,(H,20,22)
InChIKeyNUIJVPNFUHSHNH-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.48
Rot. Bonds4

About methyl 4-[[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]benzoate

methyl 4-[[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]benzoate (PubChem CID 18084141) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is methyl 4-[[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]benzoate
PubChem CID18084141
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Namemethyl 4-[[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C2CC3CCCC(C2)C3=O)cc1
InChIInChI=1S/C19H23NO4/c1-24-19(23)13-7-5-12(6-8-13)11-20-18(22)16-9-14-3-2-4-15(10-16)17(14)21/h5-8,14-16H,2-4,9-11H2,1H3,(H,20,22)
InChIKeyNUIJVPNFUHSHNH-UHFFFAOYSA-N
XLogP2.48
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]benzoate with MolForge

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Related Compounds

N-[[4-(methoxymethyl)phenyl]methyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 46481351
methyl 4-[[(2-methylpiperidine-4-carbonyl)amino]methyl]benzoate
CID 106739738
ethane;methyl 4-[[(4-aminocyclohexanecarbonyl)amino]methyl]benzoate
CID 145465923
methyl 4-[[[(3R)-piperidine-3-carbonyl]amino]methyl]benzoate
CID 81139605
methyl 4-[[(5-oxopyrrolidine-3-carbonyl)amino]methyl]benzoate
CID 78981862
9-oxo-N-[4-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)amino]but-2-ynyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 167908810
methyl 4-[(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)methyl]benzoate
CID 51355167
N-[(4-ethoxy-3-methoxyphenyl)methyl]-8-oxobicyclo[3.2.1]octane-3-carboxamide
CID 102560240
methyl 4-[[[(1R,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]methyl]benzoate
CID 118164177
methyl 4-[[4-(benzylcarbamoyl)piperidin-1-yl]methyl]benzoate
CID 27107110
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8738643
methyl 4-[2-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]ethyl]benzoate;hydrochloride
CID 120984703

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]benzoate (CID 18084141) is methyl 4-[[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)C2CC3CCCC(C2)C3=O)cc1.
What is the InChIKey of methyl 4-[[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]benzoate?
The InChIKey is NUIJVPNFUHSHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-24-19(23)13-7-5-12(6-8-13)11-20-18(22)16-9-14-3-2-4-15(10-16)17(14)21/h5-8,14-16H,2-4,9-11H2,1H3,(H,20,22).
What are the key properties of methyl 4-[[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]benzoate?
methyl 4-[[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]benzoate has a molecular weight of 329.40 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]benzoate is sourced from PubChem (CID 18084141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).