methyl 4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-2-chlorobenzoate;hydrochloride

C17H22Cl2N2O3 — CID 119794116

IUPACmethyl 4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-2-chlorobenzoate;hydrochloride
SMILESCOC(=O)c1ccc(NC(=O)CC2CC3CCC(C2)N3)cc1Cl.Cl
InChIInChI=1S/C17H21ClN2O3.ClH/c1-23-17(22)14-5-4-13(9-15(14)18)20-16(21)8-10-6-11-2-3-12(7-10)19-11;/h4-5,9-12,19H,2-3,6-8H2,1H3,(H,20,21);1H
InChIKeyMILMKPAAWNDGQZ-UHFFFAOYSA-N
MW373.28 g/mol
LogP3.41
Rot. Bonds4

About methyl 4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-2-chlorobenzoate;hydrochloride

methyl 4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-2-chlorobenzoate;hydrochloride (PubChem CID 119794116) has the molecular formula C17H22Cl2N2O3 and a molecular weight of 373.28 g/mol. Its IUPAC name is methyl 4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-2-chlorobenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-2-chlorobenzoate;hydrochloride
PubChem CID119794116
Molecular FormulaC17H22Cl2N2O3
Molecular Weight373.28 g/mol
Exact Mass372.10
IUPAC Namemethyl 4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-2-chlorobenzoate;hydrochloride
SMILESCOC(=O)c1ccc(NC(=O)CC2CC3CCC(C2)N3)cc1Cl.Cl
InChIInChI=1S/C17H21ClN2O3.ClH/c1-23-17(22)14-5-4-13(9-15(14)18)20-16(21)8-10-6-11-2-3-12(7-10)19-11;/h4-5,9-12,19H,2-3,6-8H2,1H3,(H,20,21);1H
InChIKeyMILMKPAAWNDGQZ-UHFFFAOYSA-N
XLogP3.41
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-2-chlorobenzoate;hydrochloride with MolForge

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Related Compounds

4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-2-chloro-N-methylbenzamide
CID 119742671
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(3-chloro-4-methylsulfanylphenyl)acetamide;hydrochloride
CID 119772458
5-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-2-chlorobenzamide;hydrochloride
CID 119711582
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(3-chloro-4-ethoxyphenyl)acetamide
CID 119715566
5-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-2-chloro-N-phenylbenzamide;hydrochloride
CID 119789178
N-[4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]phenyl]propanamide;hydrochloride
CID 119735821
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(4-propan-2-ylphenyl)acetamide;hydrochloride
CID 119672808
methyl 2-chloro-5-[(2-piperidin-3-ylacetyl)amino]benzoate
CID 62676837
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(4-ethoxy-3-methoxyphenyl)acetamide
CID 119688395
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-(1-methoxyethyl)phenyl]acetamide
CID 119768546
N-(3-acetylphenyl)-2-(8-azabicyclo[3.2.1]octan-3-yl)acetamide;hydrochloride
CID 119673318
N-(3-acetamido-4-methylphenyl)-2-(8-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 119711365

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-2-chlorobenzoate;hydrochloride?
The IUPAC name of methyl 4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-2-chlorobenzoate;hydrochloride (CID 119794116) is methyl 4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-2-chlorobenzoate;hydrochloride.
What is the SMILES notation for methyl 4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-2-chlorobenzoate;hydrochloride?
The canonical SMILES for methyl 4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-2-chlorobenzoate;hydrochloride is COC(=O)c1ccc(NC(=O)CC2CC3CCC(C2)N3)cc1Cl.Cl.
What is the InChIKey of methyl 4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-2-chlorobenzoate;hydrochloride?
The InChIKey is MILMKPAAWNDGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O3.ClH/c1-23-17(22)14-5-4-13(9-15(14)18)20-16(21)8-10-6-11-2-3-12(7-10)19-11;/h4-5,9-12,19H,2-3,6-8H2,1H3,(H,20,21);1H.
What are the key properties of methyl 4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-2-chlorobenzoate;hydrochloride?
methyl 4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-2-chlorobenzoate;hydrochloride has a molecular weight of 373.28 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-2-chlorobenzoate;hydrochloride is sourced from PubChem (CID 119794116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).