tert-butyl (1R,13S)-6-(hydroxymethyl)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carboxylate

C19H21NO4 — CID 10544186

IUPACtert-butyl (1R,13S)-6-(hydroxymethyl)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@]23C1=CC(=O)c1c(CO)cccc13
InChIInChI=1S/C19H21NO4/c1-18(2,3)24-17(23)20-9-12-8-19(12)13-6-4-5-11(10-21)16(13)14(22)7-15(19)20/h4-7,12,21H,8-10H2,1-3H3/t12-,19-/m1/s1
InChIKeyCLJXEJOILRFACR-CWTRNNRKSA-N
MW327.38 g/mol
LogP2.77
Rot. Bonds1

About tert-butyl (1R,13S)-6-(hydroxymethyl)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carboxylate

tert-butyl (1R,13S)-6-(hydroxymethyl)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carboxylate (PubChem CID 10544186) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is tert-butyl (1R,13S)-6-(hydroxymethyl)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,13S)-6-(hydroxymethyl)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carboxylate
PubChem CID10544186
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Nametert-butyl (1R,13S)-6-(hydroxymethyl)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@]23C1=CC(=O)c1c(CO)cccc13
InChIInChI=1S/C19H21NO4/c1-18(2,3)24-17(23)20-9-12-8-19(12)13-6-4-5-11(10-21)16(13)14(22)7-15(19)20/h4-7,12,21H,8-10H2,1-3H3/t12-,19-/m1/s1
InChIKeyCLJXEJOILRFACR-CWTRNNRKSA-N
XLogP2.77
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1R,13S)-6-(hydroxymethyl)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,12R)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate
CID 10755638
tert-butyl (12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate
CID 135272061
tert-butyl (1R,15S)-8-oxo-11-azatetracyclo[8.6.0.01,15.02,7]hexadeca-2,4,6,9-tetraene-11-carboxylate
CID 10711177
tert-butyl 4-methyl-7-oxo-5-oxa-3,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate
CID 154664776
tert-butyl (1R,12S)-4-(2-methoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate
CID 10554165
tert-butyl (1R,12S)-4-[2-(2-methoxycarbonyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate
CID 10747384
11-tert-butyl-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one
CID 59827920
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tert-butyl (4R,7S,9R,11R)-11-methyl-8-oxo-9-propan-2-yl-2-azatricyclo[5.3.1.04,11]undec-1(10)-ene-2-carboxylate
CID 102011706
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,13S)-6-(hydroxymethyl)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carboxylate?
The IUPAC name of tert-butyl (1R,13S)-6-(hydroxymethyl)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carboxylate (CID 10544186) is tert-butyl (1R,13S)-6-(hydroxymethyl)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carboxylate.
What is the SMILES notation for tert-butyl (1R,13S)-6-(hydroxymethyl)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carboxylate?
The canonical SMILES for tert-butyl (1R,13S)-6-(hydroxymethyl)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C[C@@]23C1=CC(=O)c1c(CO)cccc13.
What is the InChIKey of tert-butyl (1R,13S)-6-(hydroxymethyl)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carboxylate?
The InChIKey is CLJXEJOILRFACR-CWTRNNRKSA-N. The full InChI is InChI=1S/C19H21NO4/c1-18(2,3)24-17(23)20-9-12-8-19(12)13-6-4-5-11(10-21)16(13)14(22)7-15(19)20/h4-7,12,21H,8-10H2,1-3H3/t12-,19-/m1/s1.
What are the key properties of tert-butyl (1R,13S)-6-(hydroxymethyl)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carboxylate?
tert-butyl (1R,13S)-6-(hydroxymethyl)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,13S)-6-(hydroxymethyl)-8-oxo-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraene-11-carboxylate is sourced from PubChem (CID 10544186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).