ethyl (E)-4-(1-adamantylamino)but-2-enoate

C16H25NO2 — CID 80546498

IUPACethyl (E)-4-(1-adamantylamino)but-2-enoate
SMILESCCOC(=O)/C=C/CNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H25NO2/c1-2-19-15(18)4-3-5-17-16-9-12-6-13(10-16)8-14(7-12)11-16/h3-4,12-14,17H,2,5-11H2,1H3/b4-3+
InChIKeySXUWNZFISRHPMA-ONEGZZNKSA-N
MW263.38 g/mol
LogP2.66
Rot. Bonds5

About ethyl (E)-4-(1-adamantylamino)but-2-enoate

ethyl (E)-4-(1-adamantylamino)but-2-enoate (PubChem CID 80546498) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is ethyl (E)-4-(1-adamantylamino)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(1-adamantylamino)but-2-enoate
PubChem CID80546498
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Nameethyl (E)-4-(1-adamantylamino)but-2-enoate
SMILESCCOC(=O)/C=C/CNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H25NO2/c1-2-19-15(18)4-3-5-17-16-9-12-6-13(10-16)8-14(7-12)11-16/h3-4,12-14,17H,2,5-11H2,1H3/b4-3+
InChIKeySXUWNZFISRHPMA-ONEGZZNKSA-N
XLogP2.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethyl (E)-4-(1-adamantylamino)but-2-enoate?
The IUPAC name of ethyl (E)-4-(1-adamantylamino)but-2-enoate (CID 80546498) is ethyl (E)-4-(1-adamantylamino)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(1-adamantylamino)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(1-adamantylamino)but-2-enoate is CCOC(=O)/C=C/CNC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of ethyl (E)-4-(1-adamantylamino)but-2-enoate?
The InChIKey is SXUWNZFISRHPMA-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H25NO2/c1-2-19-15(18)4-3-5-17-16-9-12-6-13(10-16)8-14(7-12)11-16/h3-4,12-14,17H,2,5-11H2,1H3/b4-3+.
What are the key properties of ethyl (E)-4-(1-adamantylamino)but-2-enoate?
ethyl (E)-4-(1-adamantylamino)but-2-enoate has a molecular weight of 263.38 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(1-adamantylamino)but-2-enoate is sourced from PubChem (CID 80546498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).