N-(2-chloro-4-methylphenyl)-2-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoacetamide

C16H19ClN2O3 — CID 99593979

IUPACN-(2-chloro-4-methylphenyl)-2-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoacetamide
SMILESCc1ccc(NC(=O)C(=O)N2[C@H]3CC[C@H]2CC(O)C3)c(Cl)c1
InChIInChI=1S/C16H19ClN2O3/c1-9-2-5-14(13(17)6-9)18-15(21)16(22)19-10-3-4-11(19)8-12(20)7-10/h2,5-6,10-12,20H,3-4,7-8H2,1H3,(H,18,21)/t10-,11-/m0/s1
InChIKeyAATUPRXPGGCFGG-QWRGUYRKSA-N
MW322.79 g/mol
LogP2.10
Rot. Bonds1

About N-(2-chloro-4-methylphenyl)-2-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoacetamide

N-(2-chloro-4-methylphenyl)-2-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoacetamide (PubChem CID 99593979) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-2-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-2-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoacetamide
PubChem CID99593979
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC NameN-(2-chloro-4-methylphenyl)-2-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoacetamide
SMILESCc1ccc(NC(=O)C(=O)N2[C@H]3CC[C@H]2CC(O)C3)c(Cl)c1
InChIInChI=1S/C16H19ClN2O3/c1-9-2-5-14(13(17)6-9)18-15(21)16(22)19-10-3-4-11(19)8-12(20)7-10/h2,5-6,10-12,20H,3-4,7-8H2,1H3,(H,18,21)/t10-,11-/m0/s1
InChIKeyAATUPRXPGGCFGG-QWRGUYRKSA-N
XLogP2.10
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-4-methylphenyl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]-2-oxoacetamide
CID 111117390
(1S,5S)-N-(2-chloro-4-propan-2-yloxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 99823742
N-(3-chloro-4-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 63763329
(1S,5S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 98164232
1-(2-chloro-4-methylphenyl)-3-cyclobutylurea
CID 115617867
1-(2-chloro-4-methylphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111472842
N-(2-chloro-4-methylphenyl)piperidine-4-carboxamide;hydrochloride
CID 119262646
(3-chloro-4-methylphenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 55241627
N-(2-chloro-4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-2-oxoacetamide
CID 47336644
3-(2,4-dimethylphenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one
CID 76952500
[5-chloro-2-(methylamino)phenyl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 63769496
N-(2-chloro-4-methylphenyl)-3-methylbut-2-enamide
CID 30734863

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-2-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoacetamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-2-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoacetamide (CID 99593979) is N-(2-chloro-4-methylphenyl)-2-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoacetamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-2-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoacetamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-2-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoacetamide is Cc1ccc(NC(=O)C(=O)N2[C@H]3CC[C@H]2CC(O)C3)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-2-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoacetamide?
The InChIKey is AATUPRXPGGCFGG-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H19ClN2O3/c1-9-2-5-14(13(17)6-9)18-15(21)16(22)19-10-3-4-11(19)8-12(20)7-10/h2,5-6,10-12,20H,3-4,7-8H2,1H3,(H,18,21)/t10-,11-/m0/s1.
What are the key properties of N-(2-chloro-4-methylphenyl)-2-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoacetamide?
N-(2-chloro-4-methylphenyl)-2-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoacetamide has a molecular weight of 322.79 g/mol, XLogP of 2.10, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-2-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoacetamide is sourced from PubChem (CID 99593979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).