(3-chloro-2-methylphenyl)-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone

C18H24ClNO3 — CID 124627681

IUPAC(3-chloro-2-methylphenyl)-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
SMILESCCO[C@@H]1C[C@H](O)C12CCN(C(=O)c1cccc(Cl)c1C)CC2
InChIInChI=1S/C18H24ClNO3/c1-3-23-16-11-15(21)18(16)7-9-20(10-8-18)17(22)13-5-4-6-14(19)12(13)2/h4-6,15-16,21H,3,7-11H2,1-2H3/t15-,16+/m0/s1
InChIKeyWOCRERGGDURQTG-JKSUJKDBSA-N
MW337.85 g/mol
LogP3.04
Rot. Bonds3

About (3-chloro-2-methylphenyl)-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone

(3-chloro-2-methylphenyl)-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone (PubChem CID 124627681) has the molecular formula C18H24ClNO3 and a molecular weight of 337.85 g/mol. Its IUPAC name is (3-chloro-2-methylphenyl)-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone.

Molecular Properties

Compound Name(3-chloro-2-methylphenyl)-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
PubChem CID124627681
Molecular FormulaC18H24ClNO3
Molecular Weight337.85 g/mol
Exact Mass337.14
IUPAC Name(3-chloro-2-methylphenyl)-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
SMILESCCO[C@@H]1C[C@H](O)C12CCN(C(=O)c1cccc(Cl)c1C)CC2
InChIInChI=1S/C18H24ClNO3/c1-3-23-16-11-15(21)18(16)7-9-20(10-8-18)17(22)13-5-4-6-14(19)12(13)2/h4-6,15-16,21H,3,7-11H2,1-2H3/t15-,16+/m0/s1
InChIKeyWOCRERGGDURQTG-JKSUJKDBSA-N
XLogP3.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-chloro-2-methylphenyl)-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
CID 124627683
(3-chlorophenyl)-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methanone
CID 111456862
2-(2-chlorophenyl)-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)ethanone
CID 111456899
(1,3-dimethylpyrazol-4-yl)-[(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
CID 97100859
[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(2-chlorophenyl)methanone
CID 72862589
(5-chlorothiophen-2-yl)-[(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
CID 97216107
(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-(3-fluorophenyl)methanone
CID 111456864
1-benzofuran-3-yl-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
CID 97216153
[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(4-ethyl-2-hydroxyphenyl)methanone
CID 124623467
[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(3-methylfuran-2-yl)methanone
CID 97100801
[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-pyridin-3-ylmethanone
CID 97100846
(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-(5-methyl-3-pyridinyl)methanone
CID 111470335

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-methylphenyl)-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone?
The IUPAC name of (3-chloro-2-methylphenyl)-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone (CID 124627681) is (3-chloro-2-methylphenyl)-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone.
What is the SMILES notation for (3-chloro-2-methylphenyl)-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone?
The canonical SMILES for (3-chloro-2-methylphenyl)-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone is CCO[C@@H]1C[C@H](O)C12CCN(C(=O)c1cccc(Cl)c1C)CC2.
What is the InChIKey of (3-chloro-2-methylphenyl)-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone?
The InChIKey is WOCRERGGDURQTG-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H24ClNO3/c1-3-23-16-11-15(21)18(16)7-9-20(10-8-18)17(22)13-5-4-6-14(19)12(13)2/h4-6,15-16,21H,3,7-11H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (3-chloro-2-methylphenyl)-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone?
(3-chloro-2-methylphenyl)-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone has a molecular weight of 337.85 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-methylphenyl)-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone is sourced from PubChem (CID 124627681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).