[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-triphenylphosphanium tetrafluoroborate

C26H29BF4NO4P — CID 11261175

IUPAC[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-triphenylphosphanium tetrafluoroborate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C26H28NO4P.BF4/c1-26(2,3)31-25(29)27-23(24(28)30-4)32(20-14-8-5-9-15-20,21-16-10-6-11-17-21)22-18-12-7-13-19-22;2-1(3,4)5/h5-19,23H,1-4H3;/q;-1/p+1
InChIKeyXKZAELAQMRFPMV-UHFFFAOYSA-O
MW537.30 g/mol
LogP5.30
Rot. Bonds6

About [2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-triphenylphosphanium tetrafluoroborate

[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-triphenylphosphanium tetrafluoroborate (PubChem CID 11261175) has the molecular formula C26H29BF4NO4P and a molecular weight of 537.30 g/mol. Its IUPAC name is [2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-triphenylphosphanium tetrafluoroborate.

Molecular Properties

Compound Name[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-triphenylphosphanium tetrafluoroborate
PubChem CID11261175
Molecular FormulaC26H29BF4NO4P
Molecular Weight537.30 g/mol
Exact Mass537.19
IUPAC Name[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-triphenylphosphanium tetrafluoroborate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C26H28NO4P.BF4/c1-26(2,3)31-25(29)27-23(24(28)30-4)32(20-14-8-5-9-15-20,21-16-10-6-11-17-21)22-18-12-7-13-19-22;2-1(3,4)5/h5-19,23H,1-4H3;/q;-1/p+1
InChIKeyXKZAELAQMRFPMV-UHFFFAOYSA-O
XLogP5.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.30
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3R)-3-benzoylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 131738318
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylphenyl)acetate
CID 46184727
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate
CID 118862902
tert-butyl N-[1-(methoxyamino)-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 87744037
methyl 3-benzoylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 75079457
methyl (2R,3S)-3-acetylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 15747429
methyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 171482606
[(1S)-2-(1-benzylimidazol-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-triphenylphosphanium tetrafluoroborate
CID 57337387
tert-butyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 15743702
methyl (2S)-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 90119449
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-triphenylphosphanium tetrafluoroborate?
The IUPAC name of [2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-triphenylphosphanium tetrafluoroborate (CID 11261175) is [2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-triphenylphosphanium tetrafluoroborate.
What is the SMILES notation for [2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-triphenylphosphanium tetrafluoroborate?
The canonical SMILES for [2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-triphenylphosphanium tetrafluoroborate is COC(=O)C(NC(=O)OC(C)(C)C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.F[B-](F)(F)F.
What is the InChIKey of [2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-triphenylphosphanium tetrafluoroborate?
The InChIKey is XKZAELAQMRFPMV-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H28NO4P.BF4/c1-26(2,3)31-25(29)27-23(24(28)30-4)32(20-14-8-5-9-15-20,21-16-10-6-11-17-21)22-18-12-7-13-19-22;2-1(3,4)5/h5-19,23H,1-4H3;/q;-1/p+1.
What are the key properties of [2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-triphenylphosphanium tetrafluoroborate?
[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-triphenylphosphanium tetrafluoroborate has a molecular weight of 537.30 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-triphenylphosphanium tetrafluoroborate is sourced from PubChem (CID 11261175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).