methyl 2-[[2-(1-adamantyl)acetyl]amino]prop-2-enoate

C16H23NO3 — CID 101073433

IUPACmethyl 2-[[2-(1-adamantyl)acetyl]amino]prop-2-enoate
SMILESC=C(NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)OC
InChIInChI=1S/C16H23NO3/c1-10(15(19)20-2)17-14(18)9-16-6-11-3-12(7-16)5-13(4-11)8-16/h11-13H,1,3-9H2,2H3,(H,17,18)
InChIKeyVXCBFIACSWFMOO-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.40
Rot. Bonds4

About methyl 2-[[2-(1-adamantyl)acetyl]amino]prop-2-enoate

methyl 2-[[2-(1-adamantyl)acetyl]amino]prop-2-enoate (PubChem CID 101073433) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl 2-[[2-(1-adamantyl)acetyl]amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1-adamantyl)acetyl]amino]prop-2-enoate
PubChem CID101073433
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl 2-[[2-(1-adamantyl)acetyl]amino]prop-2-enoate
SMILESC=C(NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)OC
InChIInChI=1S/C16H23NO3/c1-10(15(19)20-2)17-14(18)9-16-6-11-3-12(7-16)5-13(4-11)8-16/h11-13H,1,3-9H2,2H3,(H,17,18)
InChIKeyVXCBFIACSWFMOO-UHFFFAOYSA-N
XLogP2.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[[2-(1-adamantyl)acetyl]amino]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-(cyclohexanecarbonylamino)prop-2-enoate
CID 44523011
(Z)-2-[[2-(1-adamantyl)acetyl]amino]but-2-enoic acid
CID 44267545
methyl N-(1-adamantylcarbonyl)-2-methylalaninate
CID 6457982
2-(Adamantane-1-carbonylamino)prop-2-enoic acid
CID 84092539
2-[[2-(1-Adamantyl)acetyl]amino]prop-2-enoic acid
CID 84093483
Methyl 2-(adamantane-1-carbonylamino)prop-2-enoate
CID 101073434
Methyl 2-[[2-(1-adamantyl)acetyl]amino]-2-methylpropanoate
CID 108453062

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1-adamantyl)acetyl]amino]prop-2-enoate?
The IUPAC name of methyl 2-[[2-(1-adamantyl)acetyl]amino]prop-2-enoate (CID 101073433) is methyl 2-[[2-(1-adamantyl)acetyl]amino]prop-2-enoate.
What is the SMILES notation for methyl 2-[[2-(1-adamantyl)acetyl]amino]prop-2-enoate?
The canonical SMILES for methyl 2-[[2-(1-adamantyl)acetyl]amino]prop-2-enoate is C=C(NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)OC.
What is the InChIKey of methyl 2-[[2-(1-adamantyl)acetyl]amino]prop-2-enoate?
The InChIKey is VXCBFIACSWFMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-10(15(19)20-2)17-14(18)9-16-6-11-3-12(7-16)5-13(4-11)8-16/h11-13H,1,3-9H2,2H3,(H,17,18).
What are the key properties of methyl 2-[[2-(1-adamantyl)acetyl]amino]prop-2-enoate?
methyl 2-[[2-(1-adamantyl)acetyl]amino]prop-2-enoate has a molecular weight of 277.36 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1-adamantyl)acetyl]amino]prop-2-enoate is sourced from PubChem (CID 101073433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).