(E)-4-(1-adamantylmethylamino)-4-oxobut-2-enoic acid

C15H21NO3 — CID 43402196

IUPAC(E)-4-(1-adamantylmethylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H21NO3/c17-13(1-2-14(18)19)16-9-15-6-10-3-11(7-15)5-12(4-10)8-15/h1-2,10-12H,3-9H2,(H,16,17)(H,18,19)/b2-1+
InChIKeyINLAFFHUMDSABG-OWOJBTEDSA-N
MW263.34 g/mol
LogP1.96
Rot. Bonds4

About (E)-4-(1-adamantylmethylamino)-4-oxobut-2-enoic acid

(E)-4-(1-adamantylmethylamino)-4-oxobut-2-enoic acid (PubChem CID 43402196) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (E)-4-(1-adamantylmethylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(1-adamantylmethylamino)-4-oxobut-2-enoic acid
PubChem CID43402196
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(E)-4-(1-adamantylmethylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H21NO3/c17-13(1-2-14(18)19)16-9-15-6-10-3-11(7-15)5-12(4-10)8-15/h1-2,10-12H,3-9H2,(H,16,17)(H,18,19)/b2-1+
InChIKeyINLAFFHUMDSABG-OWOJBTEDSA-N
XLogP1.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(1-adamantylmethylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(1-adamantylmethylamino)-4-oxobut-2-enoic acid (CID 43402196) is (E)-4-(1-adamantylmethylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(1-adamantylmethylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(1-adamantylmethylamino)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (E)-4-(1-adamantylmethylamino)-4-oxobut-2-enoic acid?
The InChIKey is INLAFFHUMDSABG-OWOJBTEDSA-N. The full InChI is InChI=1S/C15H21NO3/c17-13(1-2-14(18)19)16-9-15-6-10-3-11(7-15)5-12(4-10)8-15/h1-2,10-12H,3-9H2,(H,16,17)(H,18,19)/b2-1+.
What are the key properties of (E)-4-(1-adamantylmethylamino)-4-oxobut-2-enoic acid?
(E)-4-(1-adamantylmethylamino)-4-oxobut-2-enoic acid has a molecular weight of 263.34 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1-adamantylmethylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 43402196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).