ethyl (1S,2S,3S,4R)-3-(2-oxo-1,3-oxazolidine-3-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C14H17NO5 — CID 10869638

IUPACethyl (1S,2S,3S,4R)-3-(2-oxo-1,3-oxazolidine-3-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(=O)N2CCOC2=O)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C14H17NO5/c1-2-19-13(17)11-9-4-3-8(7-9)10(11)12(16)15-5-6-20-14(15)18/h3-4,8-11H,2,5-7H2,1H3/t8-,9+,10-,11-/m0/s1
InChIKeyBEEDOFDKBAUYRA-VLEAKVRGSA-N
MW279.29 g/mol
LogP0.97
Rot. Bonds3

About ethyl (1S,2S,3S,4R)-3-(2-oxo-1,3-oxazolidine-3-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

ethyl (1S,2S,3S,4R)-3-(2-oxo-1,3-oxazolidine-3-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 10869638) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is ethyl (1S,2S,3S,4R)-3-(2-oxo-1,3-oxazolidine-3-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,3S,4R)-3-(2-oxo-1,3-oxazolidine-3-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID10869638
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Nameethyl (1S,2S,3S,4R)-3-(2-oxo-1,3-oxazolidine-3-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(=O)N2CCOC2=O)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C14H17NO5/c1-2-19-13(17)11-9-4-3-8(7-9)10(11)12(16)15-5-6-20-14(15)18/h3-4,8-11H,2,5-7H2,1H3/t8-,9+,10-,11-/m0/s1
InChIKeyBEEDOFDKBAUYRA-VLEAKVRGSA-N
XLogP0.97
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.97
H-Bond Donors ≤ 50
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 ethyl (1S,2S,3S,4R)-3-(2-oxo-1,3-oxazolidine-3-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl (1S,2S,3S,4R)-3-(2-oxo-1,3-oxazolidine-3-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 10869638) is ethyl (1S,2S,3S,4R)-3-(2-oxo-1,3-oxazolidine-3-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (1S,2S,3S,4R)-3-(2-oxo-1,3-oxazolidine-3-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl (1S,2S,3S,4R)-3-(2-oxo-1,3-oxazolidine-3-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](C(=O)N2CCOC2=O)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of ethyl (1S,2S,3S,4R)-3-(2-oxo-1,3-oxazolidine-3-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is BEEDOFDKBAUYRA-VLEAKVRGSA-N. The full InChI is InChI=1S/C14H17NO5/c1-2-19-13(17)11-9-4-3-8(7-9)10(11)12(16)15-5-6-20-14(15)18/h3-4,8-11H,2,5-7H2,1H3/t8-,9+,10-,11-/m0/s1.
What are the key properties of ethyl (1S,2S,3S,4R)-3-(2-oxo-1,3-oxazolidine-3-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl (1S,2S,3S,4R)-3-(2-oxo-1,3-oxazolidine-3-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 279.29 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,3S,4R)-3-(2-oxo-1,3-oxazolidine-3-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 10869638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).