methyl (2R)-3-pentadecyl-2H-azirine-2-carboxylate

C19H35NO2 — CID 46881428

IUPACmethyl (2R)-3-pentadecyl-2H-azirine-2-carboxylate
SMILESCCCCCCCCCCCCCCCC1=N[C@H]1C(=O)OC
InChIInChI=1S/C19H35NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20-17)19(21)22-2/h18H,3-16H2,1-2H3/t18-/m1/s1
InChIKeyPOWBRSHEWGGJEN-GOSISDBHSA-N
MW309.49 g/mol
LogP5.46
Rot. Bonds15

About methyl (2R)-3-pentadecyl-2H-azirine-2-carboxylate

methyl (2R)-3-pentadecyl-2H-azirine-2-carboxylate (PubChem CID 46881428) has the molecular formula C19H35NO2 and a molecular weight of 309.49 g/mol. Its IUPAC name is methyl (2R)-3-pentadecyl-2H-azirine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-3-pentadecyl-2H-azirine-2-carboxylate
PubChem CID46881428
Molecular FormulaC19H35NO2
Molecular Weight309.49 g/mol
Exact Mass309.27
IUPAC Namemethyl (2R)-3-pentadecyl-2H-azirine-2-carboxylate
SMILESCCCCCCCCCCCCCCCC1=N[C@H]1C(=O)OC
InChIInChI=1S/C19H35NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20-17)19(21)22-2/h18H,3-16H2,1-2H3/t18-/m1/s1
InChIKeyPOWBRSHEWGGJEN-GOSISDBHSA-N
XLogP5.46
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.49
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-pentadecyl-2H-azirine-2-carboxylate?
The IUPAC name of methyl (2R)-3-pentadecyl-2H-azirine-2-carboxylate (CID 46881428) is methyl (2R)-3-pentadecyl-2H-azirine-2-carboxylate.
What is the SMILES notation for methyl (2R)-3-pentadecyl-2H-azirine-2-carboxylate?
The canonical SMILES for methyl (2R)-3-pentadecyl-2H-azirine-2-carboxylate is CCCCCCCCCCCCCCCC1=N[C@H]1C(=O)OC.
What is the InChIKey of methyl (2R)-3-pentadecyl-2H-azirine-2-carboxylate?
The InChIKey is POWBRSHEWGGJEN-GOSISDBHSA-N. The full InChI is InChI=1S/C19H35NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20-17)19(21)22-2/h18H,3-16H2,1-2H3/t18-/m1/s1.
What are the key properties of methyl (2R)-3-pentadecyl-2H-azirine-2-carboxylate?
methyl (2R)-3-pentadecyl-2H-azirine-2-carboxylate has a molecular weight of 309.49 g/mol, XLogP of 5.46, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-pentadecyl-2H-azirine-2-carboxylate is sourced from PubChem (CID 46881428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).