methyl 2-[3-cyano-3-(4-methyl-1,3-dioxetan-2-yl)-1-bicyclo[3.1.0]hexanyl]prop-2-enoate

C14H17NO4 — CID 88999758

IUPACmethyl 2-[3-cyano-3-(4-methyl-1,3-dioxetan-2-yl)-1-bicyclo[3.1.0]hexanyl]prop-2-enoate
SMILESC=C(C(=O)OC)C12CC1CC(C#N)(C1OC(C)O1)C2
InChIInChI=1S/C14H17NO4/c1-8(11(16)17-3)14-5-10(14)4-13(6-14,7-15)12-18-9(2)19-12/h9-10,12H,1,4-6H2,2-3H3
InChIKeyWPXHRMHPFXKSJS-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.74
Rot. Bonds3

About methyl 2-[3-cyano-3-(4-methyl-1,3-dioxetan-2-yl)-1-bicyclo[3.1.0]hexanyl]prop-2-enoate

methyl 2-[3-cyano-3-(4-methyl-1,3-dioxetan-2-yl)-1-bicyclo[3.1.0]hexanyl]prop-2-enoate (PubChem CID 88999758) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is methyl 2-[3-cyano-3-(4-methyl-1,3-dioxetan-2-yl)-1-bicyclo[3.1.0]hexanyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[3-cyano-3-(4-methyl-1,3-dioxetan-2-yl)-1-bicyclo[3.1.0]hexanyl]prop-2-enoate
PubChem CID88999758
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namemethyl 2-[3-cyano-3-(4-methyl-1,3-dioxetan-2-yl)-1-bicyclo[3.1.0]hexanyl]prop-2-enoate
SMILESC=C(C(=O)OC)C12CC1CC(C#N)(C1OC(C)O1)C2
InChIInChI=1S/C14H17NO4/c1-8(11(16)17-3)14-5-10(14)4-13(6-14,7-15)12-18-9(2)19-12/h9-10,12H,1,4-6H2,2-3H3
InChIKeyWPXHRMHPFXKSJS-UHFFFAOYSA-N
XLogP1.74
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[3-cyano-3-(4-methyl-1,3-dioxetan-2-yl)-1-bicyclo[3.1.0]hexanyl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-cyano-3-(4-methyl-1,3-dioxetan-2-yl)-1-bicyclo[3.1.0]hexanyl]prop-2-enoate?
The IUPAC name of methyl 2-[3-cyano-3-(4-methyl-1,3-dioxetan-2-yl)-1-bicyclo[3.1.0]hexanyl]prop-2-enoate (CID 88999758) is methyl 2-[3-cyano-3-(4-methyl-1,3-dioxetan-2-yl)-1-bicyclo[3.1.0]hexanyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[3-cyano-3-(4-methyl-1,3-dioxetan-2-yl)-1-bicyclo[3.1.0]hexanyl]prop-2-enoate?
The canonical SMILES for methyl 2-[3-cyano-3-(4-methyl-1,3-dioxetan-2-yl)-1-bicyclo[3.1.0]hexanyl]prop-2-enoate is C=C(C(=O)OC)C12CC1CC(C#N)(C1OC(C)O1)C2.
What is the InChIKey of methyl 2-[3-cyano-3-(4-methyl-1,3-dioxetan-2-yl)-1-bicyclo[3.1.0]hexanyl]prop-2-enoate?
The InChIKey is WPXHRMHPFXKSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-8(11(16)17-3)14-5-10(14)4-13(6-14,7-15)12-18-9(2)19-12/h9-10,12H,1,4-6H2,2-3H3.
What are the key properties of methyl 2-[3-cyano-3-(4-methyl-1,3-dioxetan-2-yl)-1-bicyclo[3.1.0]hexanyl]prop-2-enoate?
methyl 2-[3-cyano-3-(4-methyl-1,3-dioxetan-2-yl)-1-bicyclo[3.1.0]hexanyl]prop-2-enoate has a molecular weight of 263.29 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-cyano-3-(4-methyl-1,3-dioxetan-2-yl)-1-bicyclo[3.1.0]hexanyl]prop-2-enoate is sourced from PubChem (CID 88999758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).