(E)-4-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)-4-oxobut-2-enoic acid

C11H15NO4 — CID 121202210

IUPAC(E)-4-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)-4-oxobut-2-enoic acid
SMILESCOC1C2CC1CN(C(=O)/C=C/C(=O)O)C2
InChIInChI=1S/C11H15NO4/c1-16-11-7-4-8(11)6-12(5-7)9(13)2-3-10(14)15/h2-3,7-8,11H,4-6H2,1H3,(H,14,15)/b3-2+
InChIKeyPYEDOWWZDDHCFP-NSCUHMNNSA-N
MW225.24 g/mol
LogP0.12
Rot. Bonds3

About (E)-4-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)-4-oxobut-2-enoic acid

(E)-4-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)-4-oxobut-2-enoic acid (PubChem CID 121202210) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is (E)-4-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)-4-oxobut-2-enoic acid
PubChem CID121202210
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name(E)-4-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)-4-oxobut-2-enoic acid
SMILESCOC1C2CC1CN(C(=O)/C=C/C(=O)O)C2
InChIInChI=1S/C11H15NO4/c1-16-11-7-4-8(11)6-12(5-7)9(13)2-3-10(14)15/h2-3,7-8,11H,4-6H2,1H3,(H,14,15)/b3-2+
InChIKeyPYEDOWWZDDHCFP-NSCUHMNNSA-N
XLogP0.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)-4-oxobut-2-enoic acid with MolForge

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Related Compounds

4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enoic acid
CID 3632735
(Z)-4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobut-2-enoic acid
CID 131247464
2-amino-1-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]ethanone
CID 129498097
4-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-4-oxobutanoic acid
CID 129495856
(E)-4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid
CID 129370986
(E)-4-[(3R,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]-4-oxobut-2-enoic acid
CID 129494693
2-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)acetic acid
CID 121202197
3-chloro-1-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one
CID 121202208
3-[(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl]-3-oxopropanenitrile
CID 129494893
(E)-4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 129414306
(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)-piperidin-2-ylmethanone
CID 121202218
(E)-4-[4-(2-methoxyacetyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 54875428

Frequently Asked Questions

What is the IUPAC name of (E)-4-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)-4-oxobut-2-enoic acid (CID 121202210) is (E)-4-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)-4-oxobut-2-enoic acid is COC1C2CC1CN(C(=O)/C=C/C(=O)O)C2.
What is the InChIKey of (E)-4-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)-4-oxobut-2-enoic acid?
The InChIKey is PYEDOWWZDDHCFP-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H15NO4/c1-16-11-7-4-8(11)6-12(5-7)9(13)2-3-10(14)15/h2-3,7-8,11H,4-6H2,1H3,(H,14,15)/b3-2+.
What are the key properties of (E)-4-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)-4-oxobut-2-enoic acid?
(E)-4-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)-4-oxobut-2-enoic acid has a molecular weight of 225.24 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 121202210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).