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

C21H29NO3 — CID 97216074

IUPAC[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-[(1R,2S)-2-(2-methylphenyl)cyclopropyl]methanone
SMILESCCO[C@@H]1C[C@H](O)C12CCN(C(=O)[C@@H]1C[C@@H]1c1ccccc1C)CC2
InChIInChI=1S/C21H29NO3/c1-3-25-19-13-18(23)21(19)8-10-22(11-9-21)20(24)17-12-16(17)15-7-5-4-6-14(15)2/h4-7,16-19,23H,3,8-13H2,1-2H3/t16-,17-,18+,19-/m1/s1
InChIKeyFUHNKABWXFXHOX-AKHDSKFASA-N
MW343.47 g/mol
LogP2.88
Rot. Bonds4

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

[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-[(1R,2S)-2-(2-methylphenyl)cyclopropyl]methanone (PubChem CID 97216074) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is [(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-[(1R,2S)-2-(2-methylphenyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-[(1R,2S)-2-(2-methylphenyl)cyclopropyl]methanone
PubChem CID97216074
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-[(1R,2S)-2-(2-methylphenyl)cyclopropyl]methanone
SMILESCCO[C@@H]1C[C@H](O)C12CCN(C(=O)[C@@H]1C[C@@H]1c1ccccc1C)CC2
InChIInChI=1S/C21H29NO3/c1-3-25-19-13-18(23)21(19)8-10-22(11-9-21)20(24)17-12-16(17)15-7-5-4-6-14(15)2/h4-7,16-19,23H,3,8-13H2,1-2H3/t16-,17-,18+,19-/m1/s1
InChIKeyFUHNKABWXFXHOX-AKHDSKFASA-N
XLogP2.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-1-[2-(2-methylphenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 119251554
[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(3-methylfuran-2-yl)methanone
CID 97100801
2-(2-chlorophenyl)-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)ethanone
CID 111456899
[4-(ethylaminomethyl)piperidin-1-yl]-[2-(2-methylphenyl)cyclopropyl]methanone
CID 119647354
1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-2-(4-methylphenyl)ethanone
CID 111456935
1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-2-(N-ethylanilino)ethanone
CID 111456853
(2S)-2-amino-1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-phenylpropan-1-one
CID 125134162
(3-chloro-2-methylphenyl)-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
CID 124627681
(3-chloro-2-methylphenyl)-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
CID 124627683
(1R,3S)-3-ethoxy-N-(2-ethylphenyl)-1-hydroxy-7-azaspiro[3.5]nonane-7-carboxamide
CID 99698152
1-benzofuran-3-yl-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
CID 97216153
3-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-N-(2-methylphenyl)propanamide
CID 111476833

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-[(1R,2S)-2-(2-methylphenyl)cyclopropyl]methanone?
The IUPAC name of [(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-[(1R,2S)-2-(2-methylphenyl)cyclopropyl]methanone (CID 97216074) is [(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-[(1R,2S)-2-(2-methylphenyl)cyclopropyl]methanone.
What is the SMILES notation for [(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-[(1R,2S)-2-(2-methylphenyl)cyclopropyl]methanone?
The canonical SMILES for [(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-[(1R,2S)-2-(2-methylphenyl)cyclopropyl]methanone is CCO[C@@H]1C[C@H](O)C12CCN(C(=O)[C@@H]1C[C@@H]1c1ccccc1C)CC2.
What is the InChIKey of [(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-[(1R,2S)-2-(2-methylphenyl)cyclopropyl]methanone?
The InChIKey is FUHNKABWXFXHOX-AKHDSKFASA-N. The full InChI is InChI=1S/C21H29NO3/c1-3-25-19-13-18(23)21(19)8-10-22(11-9-21)20(24)17-12-16(17)15-7-5-4-6-14(15)2/h4-7,16-19,23H,3,8-13H2,1-2H3/t16-,17-,18+,19-/m1/s1.
What are the key properties of [(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-[(1R,2S)-2-(2-methylphenyl)cyclopropyl]methanone?
[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-[(1R,2S)-2-(2-methylphenyl)cyclopropyl]methanone has a molecular weight of 343.47 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-[(1R,2S)-2-(2-methylphenyl)cyclopropyl]methanone is sourced from PubChem (CID 97216074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).