1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-pyridin-2-ylbutan-1-one

C19H28N2O3 — CID 97100777

IUPAC1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-pyridin-2-ylbutan-1-one
SMILESCCO[C@H]1C[C@@H](O)C12CCN(C(=O)CCCc1ccccn1)CC2
InChIInChI=1S/C19H28N2O3/c1-2-24-17-14-16(22)19(17)9-12-21(13-10-19)18(23)8-5-7-15-6-3-4-11-20-15/h3-4,6,11,16-17,22H,2,5,7-10,12-14H2,1H3/t16-,17+/m1/s1
InChIKeyCAAXBVCLFUYVLG-SJORKVTESA-N
MW332.44 g/mol
LogP2.18
Rot. Bonds6

About 1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-pyridin-2-ylbutan-1-one

1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-pyridin-2-ylbutan-1-one (PubChem CID 97100777) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-pyridin-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-pyridin-2-ylbutan-1-one
PubChem CID97100777
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-pyridin-2-ylbutan-1-one
SMILESCCO[C@H]1C[C@@H](O)C12CCN(C(=O)CCCc1ccccn1)CC2
InChIInChI=1S/C19H28N2O3/c1-2-24-17-14-16(22)19(17)9-12-21(13-10-19)18(23)8-5-7-15-6-3-4-11-20-15/h3-4,6,11,16-17,22H,2,5,7-10,12-14H2,1H3/t16-,17+/m1/s1
InChIKeyCAAXBVCLFUYVLG-SJORKVTESA-N
XLogP2.18
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-pyridin-2-ylbutan-1-one?
The IUPAC name of 1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-pyridin-2-ylbutan-1-one (CID 97100777) is 1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-pyridin-2-ylbutan-1-one.
What is the SMILES notation for 1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-pyridin-2-ylbutan-1-one?
The canonical SMILES for 1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-pyridin-2-ylbutan-1-one is CCO[C@H]1C[C@@H](O)C12CCN(C(=O)CCCc1ccccn1)CC2.
What is the InChIKey of 1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-pyridin-2-ylbutan-1-one?
The InChIKey is CAAXBVCLFUYVLG-SJORKVTESA-N. The full InChI is InChI=1S/C19H28N2O3/c1-2-24-17-14-16(22)19(17)9-12-21(13-10-19)18(23)8-5-7-15-6-3-4-11-20-15/h3-4,6,11,16-17,22H,2,5,7-10,12-14H2,1H3/t16-,17+/m1/s1.
What are the key properties of 1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-pyridin-2-ylbutan-1-one?
1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-pyridin-2-ylbutan-1-one has a molecular weight of 332.44 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-pyridin-2-ylbutan-1-one is sourced from PubChem (CID 97100777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).