(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid

C14H19NO5 — CID 146584073

IUPAC(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)CC(Cc1cccc[n+]1[O-])C(=O)O
InChIInChI=1S/C14H19NO5/c1-14(2,3)20-12(16)9-10(13(17)18)8-11-6-4-5-7-15(11)19/h4-7,10H,8-9H2,1-3H3,(H,17,18)
InChIKeyKHIVRVAOEATCOV-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.30
Rot. Bonds5

About (2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid

(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid (PubChem CID 146584073) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid
PubChem CID146584073
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)CC(Cc1cccc[n+]1[O-])C(=O)O
InChIInChI=1S/C14H19NO5/c1-14(2,3)20-12(16)9-10(13(17)18)8-11-6-4-5-7-15(11)19/h4-7,10H,8-9H2,1-3H3,(H,17,18)
InChIKeyKHIVRVAOEATCOV-UHFFFAOYSA-N
XLogP1.30
TPSA90.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
(2R)-2-[(1-methyl-6-oxo-2-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 146596499
(2R)-2-[(2-isocyanophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 167414774
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
(2S)-2-[(4-chloro-2-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 58222058
4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(1,2,4,5-tetrazin-3-ylmethyl)butanoic acid
CID 158930446
(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 12602165
tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate
CID 101129799
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
CID 67209959
4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 67209446
(2R)-2-[(3-fluorophenoxy)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 159677204
tert-butyl (3R,5S)-3,5-dichloro-6-phenylhexanoate
CID 122388224

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid (CID 146584073) is (2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid is CC(C)(C)OC(=O)CC(Cc1cccc[n+]1[O-])C(=O)O.
What is the InChIKey of (2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid?
The InChIKey is KHIVRVAOEATCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-14(2,3)20-12(16)9-10(13(17)18)8-11-6-4-5-7-15(11)19/h4-7,10H,8-9H2,1-3H3,(H,17,18).
What are the key properties of (2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid?
(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid has a molecular weight of 281.31 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 146584073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).