methyl 3-[(1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

C14H19NO5S — CID 3703268

IUPACmethyl 3-[(1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1C2C=CC(C2)C1C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H19NO5S/c1-20-14(17)12-9-3-2-8(6-9)11(12)13(16)15-10-4-5-21(18,19)7-10/h2-3,8-12H,4-7H2,1H3,(H,15,16)
InChIKeyYTBVIRCDYYNBTJ-UHFFFAOYSA-N
MW313.38 g/mol
LogP-0.10
Rot. Bonds3

About methyl 3-[(1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl 3-[(1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 3703268) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 3-[(1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID3703268
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Namemethyl 3-[(1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1C2C=CC(C2)C1C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H19NO5S/c1-20-14(17)12-9-3-2-8(6-9)11(12)13(16)15-10-4-5-21(18,19)7-10/h2-3,8-12H,4-7H2,1H3,(H,15,16)
InChIKeyYTBVIRCDYYNBTJ-UHFFFAOYSA-N
XLogP-0.10
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl 3-[(1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 3703268) is methyl 3-[(1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl 3-[(1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl 3-[(1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)C1C2C=CC(C2)C1C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of methyl 3-[(1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is YTBVIRCDYYNBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-20-14(17)12-9-3-2-8(6-9)11(12)13(16)15-10-4-5-21(18,19)7-10/h2-3,8-12H,4-7H2,1H3,(H,15,16).
What are the key properties of methyl 3-[(1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl 3-[(1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 313.38 g/mol, XLogP of -0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1,1-dioxothiolan-3-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 3703268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).