1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one

C19H28N2O3 — CID 91773834

IUPAC1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one
SMILESO=C(CCCOc1ccccc1)N1C[C@H](O)[C@@H](N2CCCCC2)C1
InChIInChI=1S/C19H28N2O3/c22-18-15-21(14-17(18)20-11-5-2-6-12-20)19(23)10-7-13-24-16-8-3-1-4-9-16/h1,3-4,8-9,17-18,22H,2,5-7,10-15H2/t17-,18-/m0/s1
InChIKeySHXVZCVHJONUHF-ROUUACIJSA-N
MW332.44 g/mol
LogP1.90
Rot. Bonds6

About 1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one

1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one (PubChem CID 91773834) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one
PubChem CID91773834
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one
SMILESO=C(CCCOc1ccccc1)N1C[C@H](O)[C@@H](N2CCCCC2)C1
InChIInChI=1S/C19H28N2O3/c22-18-15-21(14-17(18)20-11-5-2-6-12-20)19(23)10-7-13-24-16-8-3-1-4-9-16/h1,3-4,8-9,17-18,22H,2,5-7,10-15H2/t17-,18-/m0/s1
InChIKeySHXVZCVHJONUHF-ROUUACIJSA-N
XLogP1.90
TPSA53.01 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 ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one
CID 91784644
1-[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 95759309
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-phenoxybutan-1-one
CID 27473703
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
1-(4-cyclopentylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 110741288
1-[(3R,4R)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-2-(4-phenylphenyl)ethanone
CID 133265703
4-phenoxy-1-[3-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 110638417
2-(2-chlorophenoxy)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]ethanone
CID 110108168
4-phenoxy-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2290599
1-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 97077570
1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 66291437
1-[4-(2-chlorophenyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 55345739

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one?
The IUPAC name of 1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one (CID 91773834) is 1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one.
What is the SMILES notation for 1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one?
The canonical SMILES for 1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one is O=C(CCCOc1ccccc1)N1C[C@H](O)[C@@H](N2CCCCC2)C1.
What is the InChIKey of 1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one?
The InChIKey is SHXVZCVHJONUHF-ROUUACIJSA-N. The full InChI is InChI=1S/C19H28N2O3/c22-18-15-21(14-17(18)20-11-5-2-6-12-20)19(23)10-7-13-24-16-8-3-1-4-9-16/h1,3-4,8-9,17-18,22H,2,5-7,10-15H2/t17-,18-/m0/s1.
What are the key properties of 1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one?
1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one has a molecular weight of 332.44 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-phenoxybutan-1-one is sourced from PubChem (CID 91773834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).