ethyl (5S,6S)-6-methyl-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene-4-carboxylate

C14H15NO3 — CID 134854788

IUPACethyl (5S,6S)-6-methyl-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene-4-carboxylate
SMILESCCOC(=O)C1=NOC2[C@H]1[C@@]2(C)c1ccccc1
InChIInChI=1S/C14H15NO3/c1-3-17-13(16)11-10-12(18-15-11)14(10,2)9-7-5-4-6-8-9/h4-8,10,12H,3H2,1-2H3/t10-,12?,14+/m0/s1
InChIKeyNPENQGJTNXTCTQ-RCYCPFCNSA-N
MW245.28 g/mol
LogP1.89
Rot. Bonds3

About ethyl (5S,6S)-6-methyl-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene-4-carboxylate

ethyl (5S,6S)-6-methyl-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene-4-carboxylate (PubChem CID 134854788) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl (5S,6S)-6-methyl-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl (5S,6S)-6-methyl-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene-4-carboxylate
PubChem CID134854788
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Nameethyl (5S,6S)-6-methyl-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene-4-carboxylate
SMILESCCOC(=O)C1=NOC2[C@H]1[C@@]2(C)c1ccccc1
InChIInChI=1S/C14H15NO3/c1-3-17-13(16)11-10-12(18-15-11)14(10,2)9-7-5-4-6-8-9/h4-8,10,12H,3H2,1-2H3/t10-,12?,14+/m0/s1
InChIKeyNPENQGJTNXTCTQ-RCYCPFCNSA-N
XLogP1.89
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6S)-6-methyl-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene-4-carboxylate?
The IUPAC name of ethyl (5S,6S)-6-methyl-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene-4-carboxylate (CID 134854788) is ethyl (5S,6S)-6-methyl-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene-4-carboxylate.
What is the SMILES notation for ethyl (5S,6S)-6-methyl-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene-4-carboxylate?
The canonical SMILES for ethyl (5S,6S)-6-methyl-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene-4-carboxylate is CCOC(=O)C1=NOC2[C@H]1[C@@]2(C)c1ccccc1.
What is the InChIKey of ethyl (5S,6S)-6-methyl-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene-4-carboxylate?
The InChIKey is NPENQGJTNXTCTQ-RCYCPFCNSA-N. The full InChI is InChI=1S/C14H15NO3/c1-3-17-13(16)11-10-12(18-15-11)14(10,2)9-7-5-4-6-8-9/h4-8,10,12H,3H2,1-2H3/t10-,12?,14+/m0/s1.
What are the key properties of ethyl (5S,6S)-6-methyl-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene-4-carboxylate?
ethyl (5S,6S)-6-methyl-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene-4-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,6S)-6-methyl-6-phenyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene-4-carboxylate is sourced from PubChem (CID 134854788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).