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

C16H21ClN2O4 — CID 98164232

IUPAC(1S,5S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCOc1cc(OC)c(NC(=O)N2[C@H]3CC[C@H]2CC(O)C3)cc1Cl
InChIInChI=1S/C16H21ClN2O4/c1-22-14-8-15(23-2)13(7-12(14)17)18-16(21)19-9-3-4-10(19)6-11(20)5-9/h7-11,20H,3-6H2,1-2H3,(H,18,21)/t9-,10-/m0/s1
InChIKeyJHMSOUNGCKXEEL-UWVGGRQHSA-N
MW340.81 g/mol
LogP2.88
Rot. Bonds3

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

(1S,5S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 98164232) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is (1S,5S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name(1S,5S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID98164232
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Name(1S,5S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCOc1cc(OC)c(NC(=O)N2[C@H]3CC[C@H]2CC(O)C3)cc1Cl
InChIInChI=1S/C16H21ClN2O4/c1-22-14-8-15(23-2)13(7-12(14)17)18-16(21)19-9-3-4-10(19)6-11(20)5-9/h7-11,20H,3-6H2,1-2H3,(H,18,21)/t9-,10-/m0/s1
InChIKeyJHMSOUNGCKXEEL-UWVGGRQHSA-N
XLogP2.88
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5S)-N-(2-chloro-4-propan-2-yloxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 99823742
methyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate
CID 17173078
N-(3-chloro-4-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 63763329
trans-(1S,2S)-N-(5-chloro-2,4-dimethoxyphenyl)-2-methylcyclopropane-1-carboxamide
CID 26210572
trans-(1R,2R)-N-(5-chloro-2,4-dimethoxyphenyl)-2-methylcyclopropane-1-carboxamide
CID 26210573
(3S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-(trifluoromethyl)piperidine-1-carboxamide
CID 51945098
N-(4-chloro-2,5-dimethoxyphenyl)-4-methylpiperazine-1-carboxamide
CID 108988465
N-(4-chloro-2,5-dimethoxyphenyl)-4-cycloheptylpiperazine-1-carboxamide
CID 113110561
(1R,2S,3R,4R)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98336496
2-amino-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 24690060
N-(5-chloro-2,4-dimethoxyphenyl)-2-methoxyacetamide
CID 836298
(2R)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51855965

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of (1S,5S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 98164232) is (1S,5S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for (1S,5S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for (1S,5S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide is COc1cc(OC)c(NC(=O)N2[C@H]3CC[C@H]2CC(O)C3)cc1Cl.
What is the InChIKey of (1S,5S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is JHMSOUNGCKXEEL-UWVGGRQHSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-22-14-8-15(23-2)13(7-12(14)17)18-16(21)19-9-3-4-10(19)6-11(20)5-9/h7-11,20H,3-6H2,1-2H3,(H,18,21)/t9-,10-/m0/s1.
What are the key properties of (1S,5S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
(1S,5S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 340.81 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 98164232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).