N-(1-methoxy-1-oxo-3-prop-2-enoxypropan-2-yl)-methylboronamidic acid

C8H16BNO4 — CID 20648774

IUPACN-(1-methoxy-1-oxo-3-prop-2-enoxypropan-2-yl)-methylboronamidic acid
SMILESC=CCOCC(NB(C)O)C(=O)OC
InChIInChI=1S/C8H16BNO4/c1-4-5-14-6-7(8(11)13-3)10-9(2)12/h4,7,10,12H,1,5-6H2,2-3H3
InChIKeyPGNSTHKGXRKBMP-UHFFFAOYSA-N
MW201.03 g/mol
LogP-0.57
Rot. Bonds7

About N-(1-methoxy-1-oxo-3-prop-2-enoxypropan-2-yl)-methylboronamidic acid

N-(1-methoxy-1-oxo-3-prop-2-enoxypropan-2-yl)-methylboronamidic acid (PubChem CID 20648774) has the molecular formula C8H16BNO4 and a molecular weight of 201.03 g/mol. Its IUPAC name is N-(1-methoxy-1-oxo-3-prop-2-enoxypropan-2-yl)-methylboronamidic acid.

Molecular Properties

Compound NameN-(1-methoxy-1-oxo-3-prop-2-enoxypropan-2-yl)-methylboronamidic acid
PubChem CID20648774
Molecular FormulaC8H16BNO4
Molecular Weight201.03 g/mol
Exact Mass201.12
IUPAC NameN-(1-methoxy-1-oxo-3-prop-2-enoxypropan-2-yl)-methylboronamidic acid
SMILESC=CCOCC(NB(C)O)C(=O)OC
InChIInChI=1S/C8H16BNO4/c1-4-5-14-6-7(8(11)13-3)10-9(2)12/h4,7,10,12H,1,5-6H2,2-3H3
InChIKeyPGNSTHKGXRKBMP-UHFFFAOYSA-N
XLogP-0.57
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.03
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(2-aminoacetyl)amino]-3-prop-2-enoxypropanoate
CID 144633328
methyl 2-[(2-hydroxy-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate
CID 90084134
(2S)-3-amino-2-[[hydroxy(methyl)boranyl]amino]propanoic acid
CID 59902605
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enoxybutanoate
CID 175182678
N-[(2S)-3-(4-cyano-2,6-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]-methylboronamidic acid;sulfane
CID 160711666
methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]hex-5-enoate
CID 159429631
methyl 3-(2-but-3-enoxyethylamino)-2-methylpropanoate
CID 106401667
methyl (2R)-3-but-3-enoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 124706060
methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]hex-5-enoate
CID 90161899
methyl 2-methoxy-4-methyl-3-oxohept-6-enoate
CID 15642452
iodozinc(1+);N-[(2R)-1-methoxy-1-oxopropan-2-yl]-methylboronamidic acid
CID 59437343
2-hydroxypropanethioic S-acid;3-prop-2-enoxyprop-1-ene
CID 86631788

Frequently Asked Questions

What is the IUPAC name of N-(1-methoxy-1-oxo-3-prop-2-enoxypropan-2-yl)-methylboronamidic acid?
The IUPAC name of N-(1-methoxy-1-oxo-3-prop-2-enoxypropan-2-yl)-methylboronamidic acid (CID 20648774) is N-(1-methoxy-1-oxo-3-prop-2-enoxypropan-2-yl)-methylboronamidic acid.
What is the SMILES notation for N-(1-methoxy-1-oxo-3-prop-2-enoxypropan-2-yl)-methylboronamidic acid?
The canonical SMILES for N-(1-methoxy-1-oxo-3-prop-2-enoxypropan-2-yl)-methylboronamidic acid is C=CCOCC(NB(C)O)C(=O)OC.
What is the InChIKey of N-(1-methoxy-1-oxo-3-prop-2-enoxypropan-2-yl)-methylboronamidic acid?
The InChIKey is PGNSTHKGXRKBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BNO4/c1-4-5-14-6-7(8(11)13-3)10-9(2)12/h4,7,10,12H,1,5-6H2,2-3H3.
What are the key properties of N-(1-methoxy-1-oxo-3-prop-2-enoxypropan-2-yl)-methylboronamidic acid?
N-(1-methoxy-1-oxo-3-prop-2-enoxypropan-2-yl)-methylboronamidic acid has a molecular weight of 201.03 g/mol, XLogP of -0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxy-1-oxo-3-prop-2-enoxypropan-2-yl)-methylboronamidic acid is sourced from PubChem (CID 20648774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).