(2S)-2-[[(2R)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]azaniumyl]propanoate

C19H20N2O4 — CID 2147181

IUPAC(2S)-2-[[(2R)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]azaniumyl]propanoate
SMILESC[C@H]([NH2+]C[C@@H](O)CON=C1c2ccccc2-c2ccccc21)C(=O)[O-]
InChIInChI=1S/C19H20N2O4/c1-12(19(23)24)20-10-13(22)11-25-21-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,12-13,20,22H,10-11H2,1H3,(H,23,24)/t12-,13+/m0/s1
InChIKeyZXGFUJLBNRHYNK-QWHCGFSZSA-N
MW340.38 g/mol
LogP-0.50
Rot. Bonds7

About (2S)-2-[[(2R)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]azaniumyl]propanoate

(2S)-2-[[(2R)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]azaniumyl]propanoate (PubChem CID 2147181) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is (2S)-2-[[(2R)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]azaniumyl]propanoate.

Molecular Properties

Compound Name(2S)-2-[[(2R)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]azaniumyl]propanoate
PubChem CID2147181
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name(2S)-2-[[(2R)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]azaniumyl]propanoate
SMILESC[C@H]([NH2+]C[C@@H](O)CON=C1c2ccccc2-c2ccccc21)C(=O)[O-]
InChIInChI=1S/C19H20N2O4/c1-12(19(23)24)20-10-13(22)11-25-21-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,12-13,20,22H,10-11H2,1H3,(H,23,24)/t12-,13+/m0/s1
InChIKeyZXGFUJLBNRHYNK-QWHCGFSZSA-N
XLogP-0.50
TPSA98.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

methyl (2R)-3-(fluoren-9-ylideneamino)oxy-2-methylpropanoate
CID 11748451
(2R)-1-(fluoren-9-ylideneamino)oxy-3-(3-methylbutylamino)propan-2-ol
CID 2146002
1-(fluoren-9-ylideneamino)oxy-3-(4-methylpiperazin-1-yl)propan-2-ol;oxalic acid
CID 18560646
(2R)-2-[[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]amino]butanedioic acid
CID 2147192
(2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7730825
2-[[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]amino]-2-methylpropan-1-ol
CID 2146004
2-(fluoren-9-ylideneamino)oxy-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 7697671
4-bromo-N-[3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-N-methylbenzenesulfonamide
CID 12005976
(2S)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-(fluoren-9-ylideneamino)oxypropan-2-ol
CID 7730801
1-(3,5-dimethylpiperidin-1-yl)-3-(fluoren-9-ylideneamino)oxypropan-2-ol
CID 16896476
(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(fluoren-9-ylideneamino)oxypropan-2-ol
CID 7730793
(2R)-1-(fluoren-9-ylideneamino)oxy-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 28868788

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]azaniumyl]propanoate?
The IUPAC name of (2S)-2-[[(2R)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]azaniumyl]propanoate (CID 2147181) is (2S)-2-[[(2R)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]azaniumyl]propanoate.
What is the SMILES notation for (2S)-2-[[(2R)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]azaniumyl]propanoate?
The canonical SMILES for (2S)-2-[[(2R)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]azaniumyl]propanoate is C[C@H]([NH2+]C[C@@H](O)CON=C1c2ccccc2-c2ccccc21)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2R)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]azaniumyl]propanoate?
The InChIKey is ZXGFUJLBNRHYNK-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-12(19(23)24)20-10-13(22)11-25-21-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,12-13,20,22H,10-11H2,1H3,(H,23,24)/t12-,13+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]azaniumyl]propanoate?
(2S)-2-[[(2R)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]azaniumyl]propanoate has a molecular weight of 340.38 g/mol, XLogP of -0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]azaniumyl]propanoate is sourced from PubChem (CID 2147181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).