4-(1-adamantylmethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid

C17H25NO3 — CID 76991611

IUPAC4-(1-adamantylmethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H25NO3/c1-10(11(2)16(20)21)15(19)18-9-17-6-12-3-13(7-17)5-14(4-12)8-17/h12-14H,3-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyAYKKHOAVPWMZHW-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.74
Rot. Bonds4

About 4-(1-adamantylmethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid

4-(1-adamantylmethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76991611) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-(1-adamantylmethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(1-adamantylmethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76991611
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name4-(1-adamantylmethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H25NO3/c1-10(11(2)16(20)21)15(19)18-9-17-6-12-3-13(7-17)5-14(4-12)8-17/h12-14H,3-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyAYKKHOAVPWMZHW-UHFFFAOYSA-N
XLogP2.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.74
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 4-(1-adamantylmethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(1-adamantylmethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76991611) is 4-(1-adamantylmethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(1-adamantylmethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(1-adamantylmethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-(1-adamantylmethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is AYKKHOAVPWMZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-10(11(2)16(20)21)15(19)18-9-17-6-12-3-13(7-17)5-14(4-12)8-17/h12-14H,3-9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-(1-adamantylmethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
4-(1-adamantylmethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 291.39 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylmethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76991611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).