ethyl 2-[[(3,5-dimethyl-1-adamantyl)amino]methyl]prop-2-enoate

C18H29NO2 — CID 103256596

IUPACethyl 2-[[(3,5-dimethyl-1-adamantyl)amino]methyl]prop-2-enoate
SMILESC=C(CNC12CC3CC(C)(CC(C)(C3)C1)C2)C(=O)OCC
InChIInChI=1S/C18H29NO2/c1-5-21-15(20)13(2)9-19-18-8-14-6-16(3,11-18)10-17(4,7-14)12-18/h14,19H,2,5-12H2,1,3-4H3
InChIKeyWFOKZORQJAMEHM-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.44
Rot. Bonds5

About ethyl 2-[[(3,5-dimethyl-1-adamantyl)amino]methyl]prop-2-enoate

ethyl 2-[[(3,5-dimethyl-1-adamantyl)amino]methyl]prop-2-enoate (PubChem CID 103256596) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is ethyl 2-[[(3,5-dimethyl-1-adamantyl)amino]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[(3,5-dimethyl-1-adamantyl)amino]methyl]prop-2-enoate
PubChem CID103256596
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Nameethyl 2-[[(3,5-dimethyl-1-adamantyl)amino]methyl]prop-2-enoate
SMILESC=C(CNC12CC3CC(C)(CC(C)(C3)C1)C2)C(=O)OCC
InChIInChI=1S/C18H29NO2/c1-5-21-15(20)13(2)9-19-18-8-14-6-16(3,11-18)10-17(4,7-14)12-18/h14,19H,2,5-12H2,1,3-4H3
InChIKeyWFOKZORQJAMEHM-UHFFFAOYSA-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 2-[[(3,5-dimethyl-1-adamantyl)amino]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[(3,5-dimethyl-1-adamantyl)amino]methyl]prop-2-enoate (CID 103256596) is ethyl 2-[[(3,5-dimethyl-1-adamantyl)amino]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[(3,5-dimethyl-1-adamantyl)amino]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[(3,5-dimethyl-1-adamantyl)amino]methyl]prop-2-enoate is C=C(CNC12CC3CC(C)(CC(C)(C3)C1)C2)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(3,5-dimethyl-1-adamantyl)amino]methyl]prop-2-enoate?
The InChIKey is WFOKZORQJAMEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-5-21-15(20)13(2)9-19-18-8-14-6-16(3,11-18)10-17(4,7-14)12-18/h14,19H,2,5-12H2,1,3-4H3.
What are the key properties of ethyl 2-[[(3,5-dimethyl-1-adamantyl)amino]methyl]prop-2-enoate?
ethyl 2-[[(3,5-dimethyl-1-adamantyl)amino]methyl]prop-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 2-[[(3,5-dimethyl-1-adamantyl)amino]methyl]prop-2-enoate is sourced from PubChem (CID 103256596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).