prop-2-enyl (2S)-3-(4-tert-butylphenyl)-2-(hydroxyamino)propanoate

C16H23NO3 — CID 102042910

IUPACprop-2-enyl (2S)-3-(4-tert-butylphenyl)-2-(hydroxyamino)propanoate
SMILESC=CCOC(=O)[C@H](Cc1ccc(C(C)(C)C)cc1)NO
InChIInChI=1S/C16H23NO3/c1-5-10-20-15(18)14(17-19)11-12-6-8-13(9-7-12)16(2,3)4/h5-9,14,17,19H,1,10-11H2,2-4H3/t14-/m0/s1
InChIKeyGVHIWYZORKMUOV-AWEZNQCLSA-N
MW277.36 g/mol
LogP2.60
Rot. Bonds6

About prop-2-enyl (2S)-3-(4-tert-butylphenyl)-2-(hydroxyamino)propanoate

prop-2-enyl (2S)-3-(4-tert-butylphenyl)-2-(hydroxyamino)propanoate (PubChem CID 102042910) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is prop-2-enyl (2S)-3-(4-tert-butylphenyl)-2-(hydroxyamino)propanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-3-(4-tert-butylphenyl)-2-(hydroxyamino)propanoate
PubChem CID102042910
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nameprop-2-enyl (2S)-3-(4-tert-butylphenyl)-2-(hydroxyamino)propanoate
SMILESC=CCOC(=O)[C@H](Cc1ccc(C(C)(C)C)cc1)NO
InChIInChI=1S/C16H23NO3/c1-5-10-20-15(18)14(17-19)11-12-6-8-13(9-7-12)16(2,3)4/h5-9,14,17,19H,1,10-11H2,2-4H3/t14-/m0/s1
InChIKeyGVHIWYZORKMUOV-AWEZNQCLSA-N
XLogP2.60
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

oxalic acid;prop-2-enyl (2S)-2-(hydroxyamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 46867573
prop-2-enyl 2-acetamido-3-phenylpropanoate
CID 67861806
prop-2-enyl 4-[(4-tert-butylbenzoyl)oxymethyl]benzoate
CID 21474565
ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69400252
prop-2-enyl (2R)-3-(4-bromophenyl)-2-[(2,2-dichloroacetyl)amino]propanoate
CID 11223170
(3R)-3-amino-4-(4-tert-butylphenyl)butan-2-one;ethane
CID 143606958
2-amino-3-(4-tert-butylphenyl)-N-methylpropanamide
CID 116850478
ethyl 2-amino-3-(4-tert-butylphenyl)propanoate
CID 3527165
methyl (2S)-2-(hydroxyamino)-3-(4-methoxyphenyl)propanoate
CID 10955237
[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamodithioic acid
CID 10755288
prop-2-enyl 3-phenyl-2-(phenylmethoxyamino)propanoate
CID 87946650
prop-2-enyl 2-(pentanoylamino)-3-phenylpropanoate
CID 67861490

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-3-(4-tert-butylphenyl)-2-(hydroxyamino)propanoate?
The IUPAC name of prop-2-enyl (2S)-3-(4-tert-butylphenyl)-2-(hydroxyamino)propanoate (CID 102042910) is prop-2-enyl (2S)-3-(4-tert-butylphenyl)-2-(hydroxyamino)propanoate.
What is the SMILES notation for prop-2-enyl (2S)-3-(4-tert-butylphenyl)-2-(hydroxyamino)propanoate?
The canonical SMILES for prop-2-enyl (2S)-3-(4-tert-butylphenyl)-2-(hydroxyamino)propanoate is C=CCOC(=O)[C@H](Cc1ccc(C(C)(C)C)cc1)NO.
What is the InChIKey of prop-2-enyl (2S)-3-(4-tert-butylphenyl)-2-(hydroxyamino)propanoate?
The InChIKey is GVHIWYZORKMUOV-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO3/c1-5-10-20-15(18)14(17-19)11-12-6-8-13(9-7-12)16(2,3)4/h5-9,14,17,19H,1,10-11H2,2-4H3/t14-/m0/s1.
What are the key properties of prop-2-enyl (2S)-3-(4-tert-butylphenyl)-2-(hydroxyamino)propanoate?
prop-2-enyl (2S)-3-(4-tert-butylphenyl)-2-(hydroxyamino)propanoate has a molecular weight of 277.36 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-3-(4-tert-butylphenyl)-2-(hydroxyamino)propanoate is sourced from PubChem (CID 102042910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).