methyl 2-(adamantane-1-carbonylamino)prop-2-enoate

C15H21NO3 — CID 101073434

IUPACmethyl 2-(adamantane-1-carbonylamino)prop-2-enoate
SMILESC=C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OC
InChIInChI=1S/C15H21NO3/c1-9(13(17)19-2)16-14(18)15-6-10-3-11(7-15)5-12(4-10)8-15/h10-12H,1,3-8H2,2H3,(H,16,18)
InChIKeyXWESSUNHFGJIQX-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.01
Rot. Bonds3

About methyl 2-(adamantane-1-carbonylamino)prop-2-enoate

methyl 2-(adamantane-1-carbonylamino)prop-2-enoate (PubChem CID 101073434) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 2-(adamantane-1-carbonylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(adamantane-1-carbonylamino)prop-2-enoate
PubChem CID101073434
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl 2-(adamantane-1-carbonylamino)prop-2-enoate
SMILESC=C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OC
InChIInChI=1S/C15H21NO3/c1-9(13(17)19-2)16-14(18)15-6-10-3-11(7-15)5-12(4-10)8-15/h10-12H,1,3-8H2,2H3,(H,16,18)
InChIKeyXWESSUNHFGJIQX-UHFFFAOYSA-N
XLogP2.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.01
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 methyl 2-(adamantane-1-carbonylamino)prop-2-enoate?
The IUPAC name of methyl 2-(adamantane-1-carbonylamino)prop-2-enoate (CID 101073434) is methyl 2-(adamantane-1-carbonylamino)prop-2-enoate.
What is the SMILES notation for methyl 2-(adamantane-1-carbonylamino)prop-2-enoate?
The canonical SMILES for methyl 2-(adamantane-1-carbonylamino)prop-2-enoate is C=C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OC.
What is the InChIKey of methyl 2-(adamantane-1-carbonylamino)prop-2-enoate?
The InChIKey is XWESSUNHFGJIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-9(13(17)19-2)16-14(18)15-6-10-3-11(7-15)5-12(4-10)8-15/h10-12H,1,3-8H2,2H3,(H,16,18).
What are the key properties of methyl 2-(adamantane-1-carbonylamino)prop-2-enoate?
methyl 2-(adamantane-1-carbonylamino)prop-2-enoate has a molecular weight of 263.34 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(adamantane-1-carbonylamino)prop-2-enoate is sourced from PubChem (CID 101073434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).