[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-fluorobenzoate;methyl hydrogen carbonate

C19H23FN2O8 — CID 172580563

IUPAC[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-fluorobenzoate;methyl hydrogen carbonate
SMILESCN(/C=C\C(=O)NC=O)C1CCC(COC(=O)c2ccccc2F)O1.COC(=O)O
InChIInChI=1S/C17H19FN2O5.C2H4O3/c1-20(9-8-15(22)19-11-21)16-7-6-12(25-16)10-24-17(23)13-4-2-3-5-14(13)18;1-5-2(3)4/h2-5,8-9,11-12,16H,6-7,10H2,1H3,(H,19,21,22);1H3,(H,3,4)/b9-8-;
InChIKeyAISGDFAMRYHYSF-UOQXYWCXSA-N
MW426.40 g/mol
LogP1.52
Rot. Bonds7

About [5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-fluorobenzoate;methyl hydrogen carbonate

[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-fluorobenzoate;methyl hydrogen carbonate (PubChem CID 172580563) has the molecular formula C19H23FN2O8 and a molecular weight of 426.40 g/mol. Its IUPAC name is [5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-fluorobenzoate;methyl hydrogen carbonate.

Molecular Properties

Compound Name[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-fluorobenzoate;methyl hydrogen carbonate
PubChem CID172580563
Molecular FormulaC19H23FN2O8
Molecular Weight426.40 g/mol
Exact Mass426.14
IUPAC Name[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-fluorobenzoate;methyl hydrogen carbonate
SMILESCN(/C=C\C(=O)NC=O)C1CCC(COC(=O)c2ccccc2F)O1.COC(=O)O
InChIInChI=1S/C17H19FN2O5.C2H4O3/c1-20(9-8-15(22)19-11-21)16-7-6-12(25-16)10-24-17(23)13-4-2-3-5-14(13)18;1-5-2(3)4/h2-5,8-9,11-12,16H,6-7,10H2,1H3,(H,19,21,22);1H3,(H,3,4)/b9-8-;
InChIKeyAISGDFAMRYHYSF-UOQXYWCXSA-N
XLogP1.52
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid)
CID 144766711
carbonic acid;[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-fluorobenzoate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3,5-dichlorobenzoate;[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 3-fluorobenzoate
CID 172580839
[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate
CID 171528800
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-fluorobenzoate
CID 23931327
oxolan-2-ylmethyl 2-[(2-fluorobenzoyl)amino]-3-methylbenzoate
CID 71887688
[(2R)-oxolan-2-yl]methyl 2-[(2-fluorobenzoyl)amino]-3-methylbenzoate
CID 97007291
3-methoxypropyl 2-fluorobenzoate
CID 63297243
2-(dimethylamino)ethyl 2-fluorobenzoate
CID 3546835
[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(2-fluorobenzoyl)oxy]oxan-2-yl]methyl 2-fluorobenzoate
CID 10700484
N,N-dimethylformamide;2-fluorobenzoic acid
CID 175257131
[4-[[(2R)-oxolan-2-yl]methoxycarbonyl]phenyl] 2-fluorobenzoate
CID 26256561
oxolan-2-ylmethyl 2-ethoxy-3-fluorobenzoate
CID 71988295

Frequently Asked Questions

What is the IUPAC name of [5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-fluorobenzoate;methyl hydrogen carbonate?
The IUPAC name of [5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-fluorobenzoate;methyl hydrogen carbonate (CID 172580563) is [5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-fluorobenzoate;methyl hydrogen carbonate.
What is the SMILES notation for [5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-fluorobenzoate;methyl hydrogen carbonate?
The canonical SMILES for [5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-fluorobenzoate;methyl hydrogen carbonate is CN(/C=C\C(=O)NC=O)C1CCC(COC(=O)c2ccccc2F)O1.COC(=O)O.
What is the InChIKey of [5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-fluorobenzoate;methyl hydrogen carbonate?
The InChIKey is AISGDFAMRYHYSF-UOQXYWCXSA-N. The full InChI is InChI=1S/C17H19FN2O5.C2H4O3/c1-20(9-8-15(22)19-11-21)16-7-6-12(25-16)10-24-17(23)13-4-2-3-5-14(13)18;1-5-2(3)4/h2-5,8-9,11-12,16H,6-7,10H2,1H3,(H,19,21,22);1H3,(H,3,4)/b9-8-;.
What are the key properties of [5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-fluorobenzoate;methyl hydrogen carbonate?
[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-fluorobenzoate;methyl hydrogen carbonate has a molecular weight of 426.40 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-fluorobenzoate;methyl hydrogen carbonate is sourced from PubChem (CID 172580563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).