(E)-6-fluoro-7-[formyl-[(Z)-N-methoxy-C-methylcarbonimidoyl]amino]hept-5-enoic acid

C11H17FN2O4 — CID 142092283

IUPAC(E)-6-fluoro-7-[formyl-[(Z)-N-methoxy-C-methylcarbonimidoyl]amino]hept-5-enoic acid
SMILESCO/N=C(/C)N(C=O)C/C(F)=C\CCCC(=O)O
InChIInChI=1S/C11H17FN2O4/c1-9(13-18-2)14(8-15)7-10(12)5-3-4-6-11(16)17/h5,8H,3-4,6-7H2,1-2H3,(H,16,17)/b10-5+,13-9-
InChIKeyKXJJVCBSRQUTLD-ZNLVGOBOSA-N
MW260.26 g/mol
LogP1.53
Rot. Bonds8

About (E)-6-fluoro-7-[formyl-[(Z)-N-methoxy-C-methylcarbonimidoyl]amino]hept-5-enoic acid

(E)-6-fluoro-7-[formyl-[(Z)-N-methoxy-C-methylcarbonimidoyl]amino]hept-5-enoic acid (PubChem CID 142092283) has the molecular formula C11H17FN2O4 and a molecular weight of 260.26 g/mol. Its IUPAC name is (E)-6-fluoro-7-[formyl-[(Z)-N-methoxy-C-methylcarbonimidoyl]amino]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-6-fluoro-7-[formyl-[(Z)-N-methoxy-C-methylcarbonimidoyl]amino]hept-5-enoic acid
PubChem CID142092283
Molecular FormulaC11H17FN2O4
Molecular Weight260.26 g/mol
Exact Mass260.12
IUPAC Name(E)-6-fluoro-7-[formyl-[(Z)-N-methoxy-C-methylcarbonimidoyl]amino]hept-5-enoic acid
SMILESCO/N=C(/C)N(C=O)C/C(F)=C\CCCC(=O)O
InChIInChI=1S/C11H17FN2O4/c1-9(13-18-2)14(8-15)7-10(12)5-3-4-6-11(16)17/h5,8H,3-4,6-7H2,1-2H3,(H,16,17)/b10-5+,13-9-
InChIKeyKXJJVCBSRQUTLD-ZNLVGOBOSA-N
XLogP1.53
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6,6-difluorohex-5-enoic acid
CID 11298056
(Z)-7-(aminomethylideneamino)-6-fluorohept-5-enoic acid;ethane
CID 142225130
6,6-difluorohex-5-enoic acid chloride
CID 86749714
6,7-dimethyloct-5-enoic acid
CID 162716838
(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trienoic acid
CID 11076782
(5Z,8E,11E,14E)-6-fluoroicosa-5,8,11,14-tetraenoic acid
CID 19752477
(E)-7-(aminomethylideneamino)-6-methylhept-5-enoic acid;ethane
CID 142831800
(E)-7-(1-aminoethylideneamino)-5-fluorohept-5-enoic acid
CID 142092307
5-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 102278114
non-4-ene-1,5,9-tricarboxylic acid
CID 71396049
(E)-9-acetyltetradec-9-enoic acid
CID 87201562
(E)-2-methylnon-2-enedioic acid
CID 87072449

Frequently Asked Questions

What is the IUPAC name of (E)-6-fluoro-7-[formyl-[(Z)-N-methoxy-C-methylcarbonimidoyl]amino]hept-5-enoic acid?
The IUPAC name of (E)-6-fluoro-7-[formyl-[(Z)-N-methoxy-C-methylcarbonimidoyl]amino]hept-5-enoic acid (CID 142092283) is (E)-6-fluoro-7-[formyl-[(Z)-N-methoxy-C-methylcarbonimidoyl]amino]hept-5-enoic acid.
What is the SMILES notation for (E)-6-fluoro-7-[formyl-[(Z)-N-methoxy-C-methylcarbonimidoyl]amino]hept-5-enoic acid?
The canonical SMILES for (E)-6-fluoro-7-[formyl-[(Z)-N-methoxy-C-methylcarbonimidoyl]amino]hept-5-enoic acid is CO/N=C(/C)N(C=O)C/C(F)=C\CCCC(=O)O.
What is the InChIKey of (E)-6-fluoro-7-[formyl-[(Z)-N-methoxy-C-methylcarbonimidoyl]amino]hept-5-enoic acid?
The InChIKey is KXJJVCBSRQUTLD-ZNLVGOBOSA-N. The full InChI is InChI=1S/C11H17FN2O4/c1-9(13-18-2)14(8-15)7-10(12)5-3-4-6-11(16)17/h5,8H,3-4,6-7H2,1-2H3,(H,16,17)/b10-5+,13-9-.
What are the key properties of (E)-6-fluoro-7-[formyl-[(Z)-N-methoxy-C-methylcarbonimidoyl]amino]hept-5-enoic acid?
(E)-6-fluoro-7-[formyl-[(Z)-N-methoxy-C-methylcarbonimidoyl]amino]hept-5-enoic acid has a molecular weight of 260.26 g/mol, XLogP of 1.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-fluoro-7-[formyl-[(Z)-N-methoxy-C-methylcarbonimidoyl]amino]hept-5-enoic acid is sourced from PubChem (CID 142092283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).