(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(fluoren-9-ylideneamino)oxypropan-2-ol

C23H29N2O2+ — CID 7730793

IUPAC(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(fluoren-9-ylideneamino)oxypropan-2-ol
SMILESC[C@@H]1C[C@@H](C)C[NH+](C[C@H](O)CON=C2c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C23H28N2O2/c1-16-11-17(2)13-25(12-16)14-18(26)15-27-24-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-10,16-18,26H,11-15H2,1-2H3/p+1/t16-,17-,18+/m1/s1
InChIKeyLSCGZJZKKAPTNP-KURKYZTESA-O
MW365.50 g/mol
LogP2.36
Rot. Bonds5

About (2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(fluoren-9-ylideneamino)oxypropan-2-ol

(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(fluoren-9-ylideneamino)oxypropan-2-ol (PubChem CID 7730793) has the molecular formula C23H29N2O2+ and a molecular weight of 365.50 g/mol. Its IUPAC name is (2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(fluoren-9-ylideneamino)oxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(fluoren-9-ylideneamino)oxypropan-2-ol
PubChem CID7730793
Molecular FormulaC23H29N2O2+
Molecular Weight365.50 g/mol
Exact Mass365.22
IUPAC Name(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(fluoren-9-ylideneamino)oxypropan-2-ol
SMILESC[C@@H]1C[C@@H](C)C[NH+](C[C@H](O)CON=C2c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C23H28N2O2/c1-16-11-17(2)13-25(12-16)14-18(26)15-27-24-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-10,16-18,26H,11-15H2,1-2H3/p+1/t16-,17-,18+/m1/s1
InChIKeyLSCGZJZKKAPTNP-KURKYZTESA-O
XLogP2.36
TPSA46.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dimethylpiperidin-1-yl)-3-(fluoren-9-ylideneamino)oxypropan-2-ol
CID 16896476
(2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7730825
(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 7314452
(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-[(2-fluorophenyl)methoxy]propan-2-ol
CID 7721909
(2S)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-(fluoren-9-ylideneamino)oxypropan-2-ol
CID 7730801
(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(3-methoxyphenoxy)propan-2-ol
CID 7058675
(2S)-1-(2,4-dimethylphenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7058695
(2S)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7375715
1-(fluoren-9-ylideneamino)oxy-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol
CID 16798753
(2R)-1-(fluoren-9-ylideneamino)oxy-3-(3-methylbutylamino)propan-2-ol
CID 2146002
2-[[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]amino]-2-methylpropan-1-ol
CID 2146004
(2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(2-methylprop-2-enyl)piperazin-1-yl]propan-2-ol
CID 7730826

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(fluoren-9-ylideneamino)oxypropan-2-ol?
The IUPAC name of (2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(fluoren-9-ylideneamino)oxypropan-2-ol (CID 7730793) is (2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(fluoren-9-ylideneamino)oxypropan-2-ol.
What is the SMILES notation for (2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(fluoren-9-ylideneamino)oxypropan-2-ol?
The canonical SMILES for (2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(fluoren-9-ylideneamino)oxypropan-2-ol is C[C@@H]1C[C@@H](C)C[NH+](C[C@H](O)CON=C2c3ccccc3-c3ccccc32)C1.
What is the InChIKey of (2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(fluoren-9-ylideneamino)oxypropan-2-ol?
The InChIKey is LSCGZJZKKAPTNP-KURKYZTESA-O. The full InChI is InChI=1S/C23H28N2O2/c1-16-11-17(2)13-25(12-16)14-18(26)15-27-24-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-10,16-18,26H,11-15H2,1-2H3/p+1/t16-,17-,18+/m1/s1.
What are the key properties of (2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(fluoren-9-ylideneamino)oxypropan-2-ol?
(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(fluoren-9-ylideneamino)oxypropan-2-ol has a molecular weight of 365.50 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(fluoren-9-ylideneamino)oxypropan-2-ol is sourced from PubChem (CID 7730793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).