methyl 3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C19H24ClN3O5 — CID 18981833

IUPACmethyl 3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)N1C2CCC1CC(NC(=O)c1cc(Cl)c(NC(C)=O)cc1OC)C2
InChIInChI=1S/C19H24ClN3O5/c1-10(24)21-16-9-17(27-2)14(8-15(16)20)18(25)22-11-6-12-4-5-13(7-11)23(12)19(26)28-3/h8-9,11-13H,4-7H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyXTELUQOFPIUKCS-UHFFFAOYSA-N
MW409.87 g/mol
LogP2.80
Rot. Bonds4

About methyl 3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

methyl 3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 18981833) has the molecular formula C19H24ClN3O5 and a molecular weight of 409.87 g/mol. Its IUPAC name is methyl 3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID18981833
Molecular FormulaC19H24ClN3O5
Molecular Weight409.87 g/mol
Exact Mass409.14
IUPAC Namemethyl 3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)N1C2CCC1CC(NC(=O)c1cc(Cl)c(NC(C)=O)cc1OC)C2
InChIInChI=1S/C19H24ClN3O5/c1-10(24)21-16-9-17(27-2)14(8-15(16)20)18(25)22-11-6-12-4-5-13(7-11)23(12)19(26)28-3/h8-9,11-13H,4-7H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyXTELUQOFPIUKCS-UHFFFAOYSA-N
XLogP2.80
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

3-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanoic acid
CID 142628573
4-acetamido-2-but-3-ynoxy-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide
CID 19048306
2-methoxyethyl 4-[4-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]butanoate
CID 139814241
(E)-but-2-enedioic acid;ethyl 5-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]pentanoate
CID 18981888
4-acetamido-N-[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]-5-chloro-2-methoxybenzamide
CID 11729708
4-acetamido-5-chloro-N-(2-hydroxyethyl)-2-methoxybenzamide
CID 154085397
5-chloro-N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-2-methoxy-4-(propanoylamino)benzamide
CID 139674623
4-amino-5-chloro-2-methoxy-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide;dihydrochloride
CID 119892106
N-(8-azabicyclo[3.2.1]octan-3-yl)-4,5-dichloro-2-methoxybenzamide
CID 119457942
4-acetamido-5-chloro-N-(2,3-dichlorophenyl)-2-methoxybenzamide
CID 17257142
N-(2-chloro-4,5-dimethoxyphenyl)acetamide
CID 60709552
5-chloro-N-[2-[[(1R,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-methoxy-4-(methylamino)benzamide
CID 12003417

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of methyl 3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 18981833) is methyl 3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for methyl 3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for methyl 3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is COC(=O)N1C2CCC1CC(NC(=O)c1cc(Cl)c(NC(C)=O)cc1OC)C2.
What is the InChIKey of methyl 3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is XTELUQOFPIUKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O5/c1-10(24)21-16-9-17(27-2)14(8-15(16)20)18(25)22-11-6-12-4-5-13(7-11)23(12)19(26)28-3/h8-9,11-13H,4-7H2,1-3H3,(H,21,24)(H,22,25).
What are the key properties of methyl 3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
methyl 3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 409.87 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 18981833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).