ethyl (E)-4-[(3,5-dimethyl-1-adamantyl)amino]but-2-enoate

C18H29NO2 — CID 80547438

IUPACethyl (E)-4-[(3,5-dimethyl-1-adamantyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CNC12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C18H29NO2/c1-4-21-15(20)6-5-7-19-18-10-14-8-16(2,12-18)11-17(3,9-14)13-18/h5-6,14,19H,4,7-13H2,1-3H3/b6-5+
InChIKeyQVDGLNUWFFFIEU-AATRIKPKSA-N
MW291.44 g/mol
LogP3.44
Rot. Bonds5

About ethyl (E)-4-[(3,5-dimethyl-1-adamantyl)amino]but-2-enoate

ethyl (E)-4-[(3,5-dimethyl-1-adamantyl)amino]but-2-enoate (PubChem CID 80547438) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is ethyl (E)-4-[(3,5-dimethyl-1-adamantyl)amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(3,5-dimethyl-1-adamantyl)amino]but-2-enoate
PubChem CID80547438
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Nameethyl (E)-4-[(3,5-dimethyl-1-adamantyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CNC12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C18H29NO2/c1-4-21-15(20)6-5-7-19-18-10-14-8-16(2,12-18)11-17(3,9-14)13-18/h5-6,14,19H,4,7-13H2,1-3H3/b6-5+
InChIKeyQVDGLNUWFFFIEU-AATRIKPKSA-N
XLogP3.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.44
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-[(3,5-dimethyl-1-adamantyl)amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(3,5-dimethyl-1-adamantyl)amino]but-2-enoate (CID 80547438) is ethyl (E)-4-[(3,5-dimethyl-1-adamantyl)amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(3,5-dimethyl-1-adamantyl)amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(3,5-dimethyl-1-adamantyl)amino]but-2-enoate is CCOC(=O)/C=C/CNC12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of ethyl (E)-4-[(3,5-dimethyl-1-adamantyl)amino]but-2-enoate?
The InChIKey is QVDGLNUWFFFIEU-AATRIKPKSA-N. The full InChI is InChI=1S/C18H29NO2/c1-4-21-15(20)6-5-7-19-18-10-14-8-16(2,12-18)11-17(3,9-14)13-18/h5-6,14,19H,4,7-13H2,1-3H3/b6-5+.
What are the key properties of ethyl (E)-4-[(3,5-dimethyl-1-adamantyl)amino]but-2-enoate?
ethyl (E)-4-[(3,5-dimethyl-1-adamantyl)amino]but-2-enoate has a molecular weight of 291.44 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(3,5-dimethyl-1-adamantyl)amino]but-2-enoate is sourced from PubChem (CID 80547438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).