methyl (2S,3S,7S)-5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate

C16H19NO3 — CID 76764396

IUPACmethyl (2S,3S,7S)-5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate
SMILESCOC(=O)[C@H]1OC(c2ccccc2)=N[C@]12C[C@H]2C(C)C
InChIInChI=1S/C16H19NO3/c1-10(2)12-9-16(12)13(15(18)19-3)20-14(17-16)11-7-5-4-6-8-11/h4-8,10,12-13H,9H2,1-3H3/t12-,13+,16-/m0/s1
InChIKeyPMBVIJKBNPDEQW-ZENOOKHLSA-N
MW273.33 g/mol
LogP2.42
Rot. Bonds3

About methyl (2S,3S,7S)-5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate

methyl (2S,3S,7S)-5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate (PubChem CID 76764396) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl (2S,3S,7S)-5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,7S)-5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate
PubChem CID76764396
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namemethyl (2S,3S,7S)-5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate
SMILESCOC(=O)[C@H]1OC(c2ccccc2)=N[C@]12C[C@H]2C(C)C
InChIInChI=1S/C16H19NO3/c1-10(2)12-9-16(12)13(15(18)19-3)20-14(17-16)11-7-5-4-6-8-11/h4-8,10,12-13H,9H2,1-3H3/t12-,13+,16-/m0/s1
InChIKeyPMBVIJKBNPDEQW-ZENOOKHLSA-N
XLogP2.42
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,7S)-5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate?
The IUPAC name of methyl (2S,3S,7S)-5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate (CID 76764396) is methyl (2S,3S,7S)-5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate.
What is the SMILES notation for methyl (2S,3S,7S)-5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate?
The canonical SMILES for methyl (2S,3S,7S)-5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate is COC(=O)[C@H]1OC(c2ccccc2)=N[C@]12C[C@H]2C(C)C.
What is the InChIKey of methyl (2S,3S,7S)-5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate?
The InChIKey is PMBVIJKBNPDEQW-ZENOOKHLSA-N. The full InChI is InChI=1S/C16H19NO3/c1-10(2)12-9-16(12)13(15(18)19-3)20-14(17-16)11-7-5-4-6-8-11/h4-8,10,12-13H,9H2,1-3H3/t12-,13+,16-/m0/s1.
What are the key properties of methyl (2S,3S,7S)-5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate?
methyl (2S,3S,7S)-5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,7S)-5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate is sourced from PubChem (CID 76764396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).