1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-phenylbutan-1-one

C20H29NO3 — CID 72914758

IUPAC1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-phenylbutan-1-one
SMILESCCO[C@H]1C[C@@H](O)C12CCN(C(=O)CCCc1ccccc1)CC2
InChIInChI=1S/C20H29NO3/c1-2-24-18-15-17(22)20(18)11-13-21(14-12-20)19(23)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,17-18,22H,2,6,9-15H2,1H3/t17-,18+/m1/s1
InChIKeyRQSAALFXTPTAEO-MSOLQXFVSA-N
MW331.46 g/mol
LogP2.79
Rot. Bonds6

About 1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-phenylbutan-1-one

1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-phenylbutan-1-one (PubChem CID 72914758) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-phenylbutan-1-one
PubChem CID72914758
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-phenylbutan-1-one
SMILESCCO[C@H]1C[C@@H](O)C12CCN(C(=O)CCCc1ccccc1)CC2
InChIInChI=1S/C20H29NO3/c1-2-24-18-15-17(22)20(18)11-13-21(14-12-20)19(23)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,17-18,22H,2,6,9-15H2,1H3/t17-,18+/m1/s1
InChIKeyRQSAALFXTPTAEO-MSOLQXFVSA-N
XLogP2.79
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-phenylbutan-1-one (CID 72914758) is 1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-phenylbutan-1-one is CCO[C@H]1C[C@@H](O)C12CCN(C(=O)CCCc1ccccc1)CC2.
What is the InChIKey of 1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-phenylbutan-1-one?
The InChIKey is RQSAALFXTPTAEO-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H29NO3/c1-2-24-18-15-17(22)20(18)11-13-21(14-12-20)19(23)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,17-18,22H,2,6,9-15H2,1H3/t17-,18+/m1/s1.
What are the key properties of 1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-phenylbutan-1-one?
1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-phenylbutan-1-one has a molecular weight of 331.46 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 72914758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).