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

C19H27NO4 — CID 70787589

IUPAC1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-4-phenoxybutan-1-one
SMILESCO[C@H]1C[C@@H](O)C12CCN(C(=O)CCCOc1ccccc1)CC2
InChIInChI=1S/C19H27NO4/c1-23-17-14-16(21)19(17)9-11-20(12-10-19)18(22)8-5-13-24-15-6-3-2-4-7-15/h2-4,6-7,16-17,21H,5,8-14H2,1H3/t16-,17+/m1/s1
InChIKeyCCRMJGPGPMLYEP-SJORKVTESA-N
MW333.43 g/mol
LogP2.23
Rot. Bonds6

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

1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-4-phenoxybutan-1-one (PubChem CID 70787589) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-4-phenoxybutan-1-one.

Molecular Properties

Compound Name1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-4-phenoxybutan-1-one
PubChem CID70787589
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-4-phenoxybutan-1-one
SMILESCO[C@H]1C[C@@H](O)C12CCN(C(=O)CCCOc1ccccc1)CC2
InChIInChI=1S/C19H27NO4/c1-23-17-14-16(21)19(17)9-11-20(12-10-19)18(22)8-5-13-24-15-6-3-2-4-7-15/h2-4,6-7,16-17,21H,5,8-14H2,1H3/t16-,17+/m1/s1
InChIKeyCCRMJGPGPMLYEP-SJORKVTESA-N
XLogP2.23
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-4-phenoxybutan-1-one with MolForge

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Related Compounds

1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-3-phenoxypropan-1-one
CID 72856203
1-(4,4-dimethoxypiperidin-1-yl)-4-phenoxybutan-1-one
CID 84579262
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-phenoxybutan-1-one
CID 27473703
1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 108533628
3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one
CID 110800810
1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-pyridin-2-ylbutan-1-one
CID 97100777
butyl 4-(4-phenoxybutanoyl)piperazine-1-carboxylate
CID 108569114
1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108536250
4-phenoxy-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2290599
2-(dimethylamino)-8-(4-phenoxybutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 118770086
1-[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 95759309

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-4-phenoxybutan-1-one?
The IUPAC name of 1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-4-phenoxybutan-1-one (CID 70787589) is 1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-4-phenoxybutan-1-one.
What is the SMILES notation for 1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-4-phenoxybutan-1-one?
The canonical SMILES for 1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-4-phenoxybutan-1-one is CO[C@H]1C[C@@H](O)C12CCN(C(=O)CCCOc1ccccc1)CC2.
What is the InChIKey of 1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-4-phenoxybutan-1-one?
The InChIKey is CCRMJGPGPMLYEP-SJORKVTESA-N. The full InChI is InChI=1S/C19H27NO4/c1-23-17-14-16(21)19(17)9-11-20(12-10-19)18(22)8-5-13-24-15-6-3-2-4-7-15/h2-4,6-7,16-17,21H,5,8-14H2,1H3/t16-,17+/m1/s1.
What are the key properties of 1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-4-phenoxybutan-1-one?
1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-4-phenoxybutan-1-one has a molecular weight of 333.43 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-4-phenoxybutan-1-one is sourced from PubChem (CID 70787589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).