methyl (6S)-6-(hydroxymethyl)-4-oxo-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3-carboxylate

C19H27NO4 — CID 10544638

IUPACmethyl (6S)-6-(hydroxymethyl)-4-oxo-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CCCCCC[C@@H](CO)NC1=O
InChIInChI=1S/C19H27NO4/c1-24-19(23)17-12-15-10-7-6-9-14(15)8-4-2-3-5-11-16(13-21)20-18(17)22/h6-7,9-10,16-17,21H,2-5,8,11-13H2,1H3,(H,20,22)/t16-,17?/m0/s1
InChIKeyOLDIPQNMLHHQLO-BHWOMJMDSA-N
MW333.43 g/mol
LogP2.00
Rot. Bonds2

About methyl (6S)-6-(hydroxymethyl)-4-oxo-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3-carboxylate

methyl (6S)-6-(hydroxymethyl)-4-oxo-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3-carboxylate (PubChem CID 10544638) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is methyl (6S)-6-(hydroxymethyl)-4-oxo-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-(hydroxymethyl)-4-oxo-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3-carboxylate
PubChem CID10544638
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Namemethyl (6S)-6-(hydroxymethyl)-4-oxo-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CCCCCC[C@@H](CO)NC1=O
InChIInChI=1S/C19H27NO4/c1-24-19(23)17-12-15-10-7-6-9-14(15)8-4-2-3-5-11-16(13-21)20-18(17)22/h6-7,9-10,16-17,21H,2-5,8,11-13H2,1H3,(H,20,22)/t16-,17?/m0/s1
InChIKeyOLDIPQNMLHHQLO-BHWOMJMDSA-N
XLogP2.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-(hydroxymethyl)-4-oxo-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3-carboxylate?
The IUPAC name of methyl (6S)-6-(hydroxymethyl)-4-oxo-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3-carboxylate (CID 10544638) is methyl (6S)-6-(hydroxymethyl)-4-oxo-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3-carboxylate.
What is the SMILES notation for methyl (6S)-6-(hydroxymethyl)-4-oxo-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3-carboxylate?
The canonical SMILES for methyl (6S)-6-(hydroxymethyl)-4-oxo-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3-carboxylate is COC(=O)C1Cc2ccccc2CCCCCC[C@@H](CO)NC1=O.
What is the InChIKey of methyl (6S)-6-(hydroxymethyl)-4-oxo-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3-carboxylate?
The InChIKey is OLDIPQNMLHHQLO-BHWOMJMDSA-N. The full InChI is InChI=1S/C19H27NO4/c1-24-19(23)17-12-15-10-7-6-9-14(15)8-4-2-3-5-11-16(13-21)20-18(17)22/h6-7,9-10,16-17,21H,2-5,8,11-13H2,1H3,(H,20,22)/t16-,17?/m0/s1.
What are the key properties of methyl (6S)-6-(hydroxymethyl)-4-oxo-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3-carboxylate?
methyl (6S)-6-(hydroxymethyl)-4-oxo-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-(hydroxymethyl)-4-oxo-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-3-carboxylate is sourced from PubChem (CID 10544638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).