oxalic acid;(2R,3S)-1-phenoxy-3-(propan-2-ylamino)butan-2-ol

C15H23NO6 — CID 90675134

IUPACoxalic acid;(2R,3S)-1-phenoxy-3-(propan-2-ylamino)butan-2-ol
SMILESCC(C)N[C@@H](C)[C@@H](O)COc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C13H21NO2.C2H2O4/c1-10(2)14-11(3)13(15)9-16-12-7-5-4-6-8-12;3-1(4)2(5)6/h4-8,10-11,13-15H,9H2,1-3H3;(H,3,4)(H,5,6)/t11-,13-;/m0./s1
InChIKeyAANJYBQODABSOD-JZKFLRDJSA-N
MW313.35 g/mol
LogP0.97
Rot. Bonds6

About oxalic acid;(2R,3S)-1-phenoxy-3-(propan-2-ylamino)butan-2-ol

oxalic acid;(2R,3S)-1-phenoxy-3-(propan-2-ylamino)butan-2-ol (PubChem CID 90675134) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is oxalic acid;(2R,3S)-1-phenoxy-3-(propan-2-ylamino)butan-2-ol.

Molecular Properties

Compound Nameoxalic acid;(2R,3S)-1-phenoxy-3-(propan-2-ylamino)butan-2-ol
PubChem CID90675134
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC Nameoxalic acid;(2R,3S)-1-phenoxy-3-(propan-2-ylamino)butan-2-ol
SMILESCC(C)N[C@@H](C)[C@@H](O)COc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C13H21NO2.C2H2O4/c1-10(2)14-11(3)13(15)9-16-12-7-5-4-6-8-12;3-1(4)2(5)6/h4-8,10-11,13-15H,9H2,1-3H3;(H,3,4)(H,5,6)/t11-,13-;/m0./s1
InChIKeyAANJYBQODABSOD-JZKFLRDJSA-N
XLogP0.97
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methanamine;1-(2-methoxyphenoxy)-3-(propan-2-ylamino)butan-2-ol;oxalic acid
CID 70043339
(2S,3R)-1-phenoxybutane-2,3-diol
CID 91592541
(2R,3S)-1-phenoxybutane-2,3-diol
CID 91247113
(4S,5R)-5-hydroxy-2,4-dimethyl-6-phenoxyhexan-3-one
CID 11390719
acetic acid;1-phenoxypropan-2-ol
CID 68567525
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
(2R)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propanoic acid
CID 40543805
(2S)-2-methyl-3-phenoxypropanoic acid
CID 11367349
1-phenoxy-N-propan-2-ylbutan-2-amine
CID 115905778
ethane;1-phenoxypropan-2-ol
CID 90926921
2-hydroxy-3-phenoxypropanoic acid
CID 67592895
benzoic acid;1-phenoxypropan-2-ol
CID 70185912

Frequently Asked Questions

What is the IUPAC name of oxalic acid;(2R,3S)-1-phenoxy-3-(propan-2-ylamino)butan-2-ol?
The IUPAC name of oxalic acid;(2R,3S)-1-phenoxy-3-(propan-2-ylamino)butan-2-ol (CID 90675134) is oxalic acid;(2R,3S)-1-phenoxy-3-(propan-2-ylamino)butan-2-ol.
What is the SMILES notation for oxalic acid;(2R,3S)-1-phenoxy-3-(propan-2-ylamino)butan-2-ol?
The canonical SMILES for oxalic acid;(2R,3S)-1-phenoxy-3-(propan-2-ylamino)butan-2-ol is CC(C)N[C@@H](C)[C@@H](O)COc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;(2R,3S)-1-phenoxy-3-(propan-2-ylamino)butan-2-ol?
The InChIKey is AANJYBQODABSOD-JZKFLRDJSA-N. The full InChI is InChI=1S/C13H21NO2.C2H2O4/c1-10(2)14-11(3)13(15)9-16-12-7-5-4-6-8-12;3-1(4)2(5)6/h4-8,10-11,13-15H,9H2,1-3H3;(H,3,4)(H,5,6)/t11-,13-;/m0./s1.
What are the key properties of oxalic acid;(2R,3S)-1-phenoxy-3-(propan-2-ylamino)butan-2-ol?
oxalic acid;(2R,3S)-1-phenoxy-3-(propan-2-ylamino)butan-2-ol has a molecular weight of 313.35 g/mol, XLogP of 0.97, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;(2R,3S)-1-phenoxy-3-(propan-2-ylamino)butan-2-ol is sourced from PubChem (CID 90675134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).