tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid

C15H21NO7 — CID 46867571

IUPACtert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid
SMILESCC(C)(C)OC(=O)[C@@H](Cc1ccccc1)NO.O=C(O)C(=O)O
InChIInChI=1S/C13H19NO3.C2H2O4/c1-13(2,3)17-12(15)11(14-16)9-10-7-5-4-6-8-10;3-1(4)2(5)6/h4-8,11,14,16H,9H2,1-3H3;(H,3,4)(H,5,6)/t11-;/m1./s1
InChIKeyHGMMOSIAVAFLKY-RFVHGSKJSA-N
MW327.33 g/mol
LogP1.07
Rot. Bonds4

About tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid

tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid (PubChem CID 46867571) has the molecular formula C15H21NO7 and a molecular weight of 327.33 g/mol. Its IUPAC name is tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid.

Molecular Properties

Compound Nametert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid
PubChem CID46867571
Molecular FormulaC15H21NO7
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Nametert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid
SMILESCC(C)(C)OC(=O)[C@@H](Cc1ccccc1)NO.O=C(O)C(=O)O
InChIInChI=1S/C13H19NO3.C2H2O4/c1-13(2,3)17-12(15)11(14-16)9-10-7-5-4-6-8-10;3-1(4)2(5)6/h4-8,11,14,16H,9H2,1-3H3;(H,3,4)(H,5,6)/t11-;/m1./s1
InChIKeyHGMMOSIAVAFLKY-RFVHGSKJSA-N
XLogP1.07
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
tert-butyl (3S)-3-(hydroxyamino)-2-oxo-4-phenylbutanoate
CID 118428762
tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 166781222
tert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane
CID 159183112
tert-butyl 3-phenyl-2-(sulfamoylamino)propanoate
CID 115756313
tert-butyl (2R)-3-phenyl-2-(pyridin-2-ylamino)propanoate
CID 132549421
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916
tert-butyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 101227384
tert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate
CID 102580746
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
methyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]butanoate
CID 10687240
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid?
The IUPAC name of tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid (CID 46867571) is tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid.
What is the SMILES notation for tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid?
The canonical SMILES for tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid is CC(C)(C)OC(=O)[C@@H](Cc1ccccc1)NO.O=C(O)C(=O)O.
What is the InChIKey of tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid?
The InChIKey is HGMMOSIAVAFLKY-RFVHGSKJSA-N. The full InChI is InChI=1S/C13H19NO3.C2H2O4/c1-13(2,3)17-12(15)11(14-16)9-10-7-5-4-6-8-10;3-1(4)2(5)6/h4-8,11,14,16H,9H2,1-3H3;(H,3,4)(H,5,6)/t11-;/m1./s1.
What are the key properties of tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid?
tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid has a molecular weight of 327.33 g/mol, XLogP of 1.07, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid is sourced from PubChem (CID 46867571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).