[2-(1-adamantylamino)-2-oxoethyl] (E)-pent-2-enoate

C17H25NO3 — CID 8673137

IUPAC[2-(1-adamantylamino)-2-oxoethyl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H25NO3/c1-2-3-4-16(20)21-11-15(19)18-17-8-12-5-13(9-17)7-14(6-12)10-17/h3-4,12-14H,2,5-11H2,1H3,(H,18,19)/b4-3+
InChIKeyNRARGQIDRZNBGU-ONEGZZNKSA-N
MW291.39 g/mol
LogP2.58
Rot. Bonds5

About [2-(1-adamantylamino)-2-oxoethyl] (E)-pent-2-enoate

[2-(1-adamantylamino)-2-oxoethyl] (E)-pent-2-enoate (PubChem CID 8673137) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] (E)-pent-2-enoate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] (E)-pent-2-enoate
PubChem CID8673137
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H25NO3/c1-2-3-4-16(20)21-11-15(19)18-17-8-12-5-13(9-17)7-14(6-12)10-17/h3-4,12-14H,2,5-11H2,1H3,(H,18,19)/b4-3+
InChIKeyNRARGQIDRZNBGU-ONEGZZNKSA-N
XLogP2.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.58
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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Related Compounds

[2-(1-adamantylamino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883105
[2-(1-adamantylamino)-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 4801681
N-(1-adamantyl)-2-(dimethylaminooxy)acetamide
CID 161464424
N-(1-adamantyl)hexanamide
CID 4687392
N-(1-adamantyl)nonanamide
CID 4685611
4-O-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 7851689
N-(1-adamantyl)-2-amino-2-ethylbutanamide
CID 79810373
[2-(1-adamantylamino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 7844599
[2-(1-adamantylamino)-2-oxoethyl] 3,5-diaminobenzoate
CID 23931388
[2-(1-adamantylamino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 18532833
[2-(1-adamantylamino)-2-oxoethyl] 4-aminobenzoate
CID 4648812
[2-(1-adamantylamino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 16521264

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] (E)-pent-2-enoate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] (E)-pent-2-enoate (CID 8673137) is [2-(1-adamantylamino)-2-oxoethyl] (E)-pent-2-enoate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] (E)-pent-2-enoate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] (E)-pent-2-enoate is CC/C=C/C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] (E)-pent-2-enoate?
The InChIKey is NRARGQIDRZNBGU-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H25NO3/c1-2-3-4-16(20)21-11-15(19)18-17-8-12-5-13(9-17)7-14(6-12)10-17/h3-4,12-14H,2,5-11H2,1H3,(H,18,19)/b4-3+.
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] (E)-pent-2-enoate?
[2-(1-adamantylamino)-2-oxoethyl] (E)-pent-2-enoate has a molecular weight of 291.39 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] (E)-pent-2-enoate is sourced from PubChem (CID 8673137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).