ethyl (1R,2S,4S)-2-(diethylcarbamoyloxy)-3,3-difluorobicyclo[2.2.1]hept-5-ene-2-carboxylate

C15H21F2NO4 — CID 102095066

IUPACethyl (1R,2S,4S)-2-(diethylcarbamoyloxy)-3,3-difluorobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@@]1(OC(=O)N(CC)CC)[C@H]2C=C[C@H](C2)C1(F)F
InChIInChI=1S/C15H21F2NO4/c1-4-18(5-2)13(20)22-14(12(19)21-6-3)10-7-8-11(9-10)15(14,16)17/h7-8,10-11H,4-6,9H2,1-3H3/t10-,11+,14-/m0/s1
InChIKeyLXTUXIRWXMBHNS-WDMOLILDSA-N
MW317.33 g/mol
LogP2.61
Rot. Bonds5

About ethyl (1R,2S,4S)-2-(diethylcarbamoyloxy)-3,3-difluorobicyclo[2.2.1]hept-5-ene-2-carboxylate

ethyl (1R,2S,4S)-2-(diethylcarbamoyloxy)-3,3-difluorobicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 102095066) has the molecular formula C15H21F2NO4 and a molecular weight of 317.33 g/mol. Its IUPAC name is ethyl (1R,2S,4S)-2-(diethylcarbamoyloxy)-3,3-difluorobicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,4S)-2-(diethylcarbamoyloxy)-3,3-difluorobicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID102095066
Molecular FormulaC15H21F2NO4
Molecular Weight317.33 g/mol
Exact Mass317.14
IUPAC Nameethyl (1R,2S,4S)-2-(diethylcarbamoyloxy)-3,3-difluorobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@@]1(OC(=O)N(CC)CC)[C@H]2C=C[C@H](C2)C1(F)F
InChIInChI=1S/C15H21F2NO4/c1-4-18(5-2)13(20)22-14(12(19)21-6-3)10-7-8-11(9-10)15(14,16)17/h7-8,10-11H,4-6,9H2,1-3H3/t10-,11+,14-/m0/s1
InChIKeyLXTUXIRWXMBHNS-WDMOLILDSA-N
XLogP2.61
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1R,2S,4S)-2-(diethylcarbamoyloxy)-3,3-difluorobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl (1R,2S,4S)-2-(diethylcarbamoyloxy)-3,3-difluorobicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 102095066) is ethyl (1R,2S,4S)-2-(diethylcarbamoyloxy)-3,3-difluorobicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (1R,2S,4S)-2-(diethylcarbamoyloxy)-3,3-difluorobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl (1R,2S,4S)-2-(diethylcarbamoyloxy)-3,3-difluorobicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)[C@@]1(OC(=O)N(CC)CC)[C@H]2C=C[C@H](C2)C1(F)F.
What is the InChIKey of ethyl (1R,2S,4S)-2-(diethylcarbamoyloxy)-3,3-difluorobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is LXTUXIRWXMBHNS-WDMOLILDSA-N. The full InChI is InChI=1S/C15H21F2NO4/c1-4-18(5-2)13(20)22-14(12(19)21-6-3)10-7-8-11(9-10)15(14,16)17/h7-8,10-11H,4-6,9H2,1-3H3/t10-,11+,14-/m0/s1.
What are the key properties of ethyl (1R,2S,4S)-2-(diethylcarbamoyloxy)-3,3-difluorobicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl (1R,2S,4S)-2-(diethylcarbamoyloxy)-3,3-difluorobicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 317.33 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,4S)-2-(diethylcarbamoyloxy)-3,3-difluorobicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 102095066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).