(4-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoylamino)butanoate

C16H20N2O5 — CID 58186291

IUPAC(4-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoylamino)butanoate
SMILES[C-]#[N+]C1(OC(=O)CCCNC(=O)C(=C)C)CCC2CC1OC2=O
InChIInChI=1S/C16H20N2O5/c1-10(2)14(20)18-8-4-5-13(19)23-16(17-3)7-6-11-9-12(16)22-15(11)21/h11-12H,1,4-9H2,2H3,(H,18,20)
InChIKeyLRZAQYQFJBJORX-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.34
Rot. Bonds6

About (4-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoylamino)butanoate

(4-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoylamino)butanoate (PubChem CID 58186291) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is (4-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoylamino)butanoate.

Molecular Properties

Compound Name(4-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoylamino)butanoate
PubChem CID58186291
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name(4-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoylamino)butanoate
SMILES[C-]#[N+]C1(OC(=O)CCCNC(=O)C(=C)C)CCC2CC1OC2=O
InChIInChI=1S/C16H20N2O5/c1-10(2)14(20)18-8-4-5-13(19)23-16(17-3)7-6-11-9-12(16)22-15(11)21/h11-12H,1,4-9H2,2H3,(H,18,20)
InChIKeyLRZAQYQFJBJORX-UHFFFAOYSA-N
XLogP1.34
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoylamino)butanoate?
The IUPAC name of (4-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoylamino)butanoate (CID 58186291) is (4-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoylamino)butanoate.
What is the SMILES notation for (4-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoylamino)butanoate?
The canonical SMILES for (4-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoylamino)butanoate is [C-]#[N+]C1(OC(=O)CCCNC(=O)C(=C)C)CCC2CC1OC2=O.
What is the InChIKey of (4-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoylamino)butanoate?
The InChIKey is LRZAQYQFJBJORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-10(2)14(20)18-8-4-5-13(19)23-16(17-3)7-6-11-9-12(16)22-15(11)21/h11-12H,1,4-9H2,2H3,(H,18,20).
What are the key properties of (4-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoylamino)butanoate?
(4-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoylamino)butanoate has a molecular weight of 320.35 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 4-(2-methylprop-2-enoylamino)butanoate is sourced from PubChem (CID 58186291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).