3-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanoic acid

C21H28ClN3O5 — CID 142628573

IUPAC3-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanoic acid
SMILESCOc1cc(NC(C)=O)c(Cl)cc1C(=O)NC1CC2CCCC(C1)N2CCC(=O)O
InChIInChI=1S/C21H28ClN3O5/c1-12(26)23-18-11-19(30-2)16(10-17(18)22)21(29)24-13-8-14-4-3-5-15(9-13)25(14)7-6-20(27)28/h10-11,13-15H,3-9H2,1-2H3,(H,23,26)(H,24,29)(H,27,28)
InChIKeyJWGJJOLYKSKPJC-UHFFFAOYSA-N
MW437.92 g/mol
LogP2.90
Rot. Bonds7

About 3-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanoic acid

3-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanoic acid (PubChem CID 142628573) has the molecular formula C21H28ClN3O5 and a molecular weight of 437.92 g/mol. Its IUPAC name is 3-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanoic acid
PubChem CID142628573
Molecular FormulaC21H28ClN3O5
Molecular Weight437.92 g/mol
Exact Mass437.17
IUPAC Name3-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanoic acid
SMILESCOc1cc(NC(C)=O)c(Cl)cc1C(=O)NC1CC2CCCC(C1)N2CCC(=O)O
InChIInChI=1S/C21H28ClN3O5/c1-12(26)23-18-11-19(30-2)16(10-17(18)22)21(29)24-13-8-14-4-3-5-15(9-13)25(14)7-6-20(27)28/h10-11,13-15H,3-9H2,1-2H3,(H,23,26)(H,24,29)(H,27,28)
InChIKeyJWGJJOLYKSKPJC-UHFFFAOYSA-N
XLogP2.90
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.92
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanoic acid with MolForge

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Related Compounds

(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-[3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]butanoic acid;hydrochloride
CID 67750450
methyl 3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 18981833
4-amino-5-chloro-2-methoxy-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide;dihydrochloride
CID 119892106
2-methoxyethyl 4-[4-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]butanoate
CID 139814241
methyl 8-[3-[(4-acetamido-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]octanoate
CID 18981900
4-acetamido-2-but-3-ynoxy-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide
CID 19048306
4-acetamido-N-[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]-5-chloro-2-methoxybenzamide
CID 11729708
5-chloro-N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-2-methoxy-4-(propanoylamino)benzamide
CID 139674623
4-acetamido-5-chloro-N-(2-hydroxyethyl)-2-methoxybenzamide
CID 154085397
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2,4,5-trimethoxybenzamide
CID 3059383
5-chloro-4-(cyclobutylcarbamoylamino)-2-methoxybenzoic acid
CID 62416581

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanoic acid?
The IUPAC name of 3-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanoic acid (CID 142628573) is 3-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanoic acid?
The canonical SMILES for 3-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanoic acid is COc1cc(NC(C)=O)c(Cl)cc1C(=O)NC1CC2CCCC(C1)N2CCC(=O)O.
What is the InChIKey of 3-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanoic acid?
The InChIKey is JWGJJOLYKSKPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O5/c1-12(26)23-18-11-19(30-2)16(10-17(18)22)21(29)24-13-8-14-4-3-5-15(9-13)25(14)7-6-20(27)28/h10-11,13-15H,3-9H2,1-2H3,(H,23,26)(H,24,29)(H,27,28).
What are the key properties of 3-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanoic acid?
3-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanoic acid has a molecular weight of 437.92 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]propanoic acid is sourced from PubChem (CID 142628573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).