(1S,5S)-N-(2-chloro-4-propan-2-yloxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide

C17H23ClN2O3 — CID 99823742

IUPAC(1S,5S)-N-(2-chloro-4-propan-2-yloxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCC(C)Oc1ccc(NC(=O)N2[C@H]3CC[C@H]2CC(O)C3)c(Cl)c1
InChIInChI=1S/C17H23ClN2O3/c1-10(2)23-14-5-6-16(15(18)9-14)19-17(22)20-11-3-4-12(20)8-13(21)7-11/h5-6,9-13,21H,3-4,7-8H2,1-2H3,(H,19,22)/t11-,12-/m0/s1
InChIKeyNEPHAPYXOBIJSS-RYUDHWBXSA-N
MW338.84 g/mol
LogP3.65
Rot. Bonds3

About (1S,5S)-N-(2-chloro-4-propan-2-yloxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide

(1S,5S)-N-(2-chloro-4-propan-2-yloxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 99823742) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is (1S,5S)-N-(2-chloro-4-propan-2-yloxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name(1S,5S)-N-(2-chloro-4-propan-2-yloxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID99823742
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC Name(1S,5S)-N-(2-chloro-4-propan-2-yloxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCC(C)Oc1ccc(NC(=O)N2[C@H]3CC[C@H]2CC(O)C3)c(Cl)c1
InChIInChI=1S/C17H23ClN2O3/c1-10(2)23-14-5-6-16(15(18)9-14)19-17(22)20-11-3-4-12(20)8-13(21)7-11/h5-6,9-13,21H,3-4,7-8H2,1-2H3,(H,19,22)/t11-,12-/m0/s1
InChIKeyNEPHAPYXOBIJSS-RYUDHWBXSA-N
XLogP3.65
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-chloro-4-propan-2-yloxyphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122090893
(1S,5S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 98164232
N-(2-chloro-4-methylphenyl)-2-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoacetamide
CID 99593979
N-(3-chloro-4-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 63763329
N-(2-chlorophenyl)-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 121186682
[5-chloro-2-(methylamino)phenyl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 63769496
N-(2-chloro-4-methoxyphenyl)-2-(3-propan-2-yloxyphenyl)acetamide
CID 86857974
(1S,5S)-N-(2-cyclopentylsulfanylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 98164257
N-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 63764022
(3-chloro-4-methylphenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 55241627
(1S,5S)-3-hydroxy-N-(2-methyl-5-pyrazol-1-ylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 124622857
N-(3,4-dichlorophenyl)-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 121186665

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-N-(2-chloro-4-propan-2-yloxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of (1S,5S)-N-(2-chloro-4-propan-2-yloxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 99823742) is (1S,5S)-N-(2-chloro-4-propan-2-yloxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for (1S,5S)-N-(2-chloro-4-propan-2-yloxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for (1S,5S)-N-(2-chloro-4-propan-2-yloxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide is CC(C)Oc1ccc(NC(=O)N2[C@H]3CC[C@H]2CC(O)C3)c(Cl)c1.
What is the InChIKey of (1S,5S)-N-(2-chloro-4-propan-2-yloxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is NEPHAPYXOBIJSS-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-10(2)23-14-5-6-16(15(18)9-14)19-17(22)20-11-3-4-12(20)8-13(21)7-11/h5-6,9-13,21H,3-4,7-8H2,1-2H3,(H,19,22)/t11-,12-/m0/s1.
What are the key properties of (1S,5S)-N-(2-chloro-4-propan-2-yloxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
(1S,5S)-N-(2-chloro-4-propan-2-yloxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 338.84 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-N-(2-chloro-4-propan-2-yloxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 99823742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).