(E)-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-4-oxobut-2-enoic acid

C10H13NO4 — CID 80716686

IUPAC(E)-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC1CC2CCC1O2
InChIInChI=1S/C10H13NO4/c12-9(3-4-10(13)14)11-7-5-6-1-2-8(7)15-6/h3-4,6-8H,1-2,5H2,(H,11,12)(H,13,14)/b4-3+
InChIKeyKAVWEFOWYKJZTB-ONEGZZNKSA-N
MW211.22 g/mol
LogP0.06
Rot. Bonds3

About (E)-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-4-oxobut-2-enoic acid

(E)-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-4-oxobut-2-enoic acid (PubChem CID 80716686) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is (E)-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-4-oxobut-2-enoic acid
PubChem CID80716686
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name(E)-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC1CC2CCC1O2
InChIInChI=1S/C10H13NO4/c12-9(3-4-10(13)14)11-7-5-6-1-2-8(7)15-6/h3-4,6-8H,1-2,5H2,(H,11,12)(H,13,14)/b4-3+
InChIKeyKAVWEFOWYKJZTB-ONEGZZNKSA-N
XLogP0.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(E)-4-oxo-4-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]but-2-enoic acid
CID 60940704
(E)-4-oxo-4-(oxolan-2-ylmethylamino)but-2-enoic acid
CID 6049174
4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]but-2-enoic acid
CID 757417
(E)-4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]but-2-enoic acid
CID 757419
4-oxo-4-[[(2R)-oxolan-2-yl]methylamino]but-2-enoic acid
CID 757420
(E)-4-oxo-4-[[(2R)-oxolan-2-yl]methylamino]but-2-enoic acid
CID 757421
(Z)-4-oxo-4-[[(2S)-oxolan-2-yl]methylamino]but-2-enoic acid
CID 1678798
(Z)-4-oxo-4-[[(2R)-oxolan-2-yl]methylamino]but-2-enoic acid
CID 1678800
4-Oxo-4-(oxolan-2-ylmethylamino)but-2-enoic acid
CID 4253343
(E)-4-oxo-4-[1-(oxolan-2-yl)ethylamino]but-2-enoic acid
CID 43533859
(Z)-4-oxo-4-(oxolan-2-ylmethylamino)but-2-enoic acid
CID 45126895
(E)-4-[(3-hydroxycyclohexyl)amino]-4-oxobut-2-enoic acid
CID 60940610

Frequently Asked Questions

What is the IUPAC name of (E)-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-4-oxobut-2-enoic acid (CID 80716686) is (E)-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)NC1CC2CCC1O2.
What is the InChIKey of (E)-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-4-oxobut-2-enoic acid?
The InChIKey is KAVWEFOWYKJZTB-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H13NO4/c12-9(3-4-10(13)14)11-7-5-6-1-2-8(7)15-6/h3-4,6-8H,1-2,5H2,(H,11,12)(H,13,14)/b4-3+.
What are the key properties of (E)-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-4-oxobut-2-enoic acid?
(E)-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-4-oxobut-2-enoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 80716686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).