tert-butyl (1S,12R)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate

C16H18N2O3 — CID 10755638

IUPACtert-butyl (1S,12R)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@]23C1=CC(=O)c1[nH]ccc13
InChIInChI=1S/C16H18N2O3/c1-15(2,3)21-14(20)18-8-9-7-16(9)10-4-5-17-13(10)11(19)6-12(16)18/h4-6,9,17H,7-8H2,1-3H3/t9-,16-/m0/s1
InChIKeyVNOXJOWMJVAKIK-FVMDXXJSSA-N
MW286.33 g/mol
LogP2.60
Rot. Bonds

About tert-butyl (1S,12R)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate

tert-butyl (1S,12R)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate (PubChem CID 10755638) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is tert-butyl (1S,12R)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,12R)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate
PubChem CID10755638
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Nametert-butyl (1S,12R)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@]23C1=CC(=O)c1[nH]ccc13
InChIInChI=1S/C16H18N2O3/c1-15(2,3)21-14(20)18-8-9-7-16(9)10-4-5-17-13(10)11(19)6-12(16)18/h4-6,9,17H,7-8H2,1-3H3/t9-,16-/m0/s1
InChIKeyVNOXJOWMJVAKIK-FVMDXXJSSA-N
XLogP2.60
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1S,12R)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate with MolForge

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Related Compounds

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
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 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,15S)-8-oxo-11-azatetracyclo[8.6.0.01,15.02,7]hexadeca-2,4,6,9-tetraene-11-carboxylate
CID 10711177
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
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 (3S,4R)-3-isocyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carboxylate
CID 176805973
tert-butyl (1S,9bR)-8-methoxy-1,9b-dimethyl-5-oxo-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 166685528
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
tert-butyl (3S,4R)-3-amino-4-hydroxy-2-oxopyrrolidine-1-carboxylate
CID 151181116
ethane;3,6,7-trimethyl-1a,2-dihydro-1H-cyclopropa[c]indol-5-one
CID 142190460
methyl (1S,12R)-10-(6-hydroxy-5-methoxy-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 23628877

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,12R)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate?
The IUPAC name of 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) is tert-butyl (1S,12R)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate.
What is the SMILES notation for tert-butyl (1S,12R)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate?
The canonical SMILES for tert-butyl (1S,12R)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@]23C1=CC(=O)c1[nH]ccc13.
What is the InChIKey of tert-butyl (1S,12R)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate?
The InChIKey is VNOXJOWMJVAKIK-FVMDXXJSSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-15(2,3)21-14(20)18-8-9-7-16(9)10-4-5-17-13(10)11(19)6-12(16)18/h4-6,9,17H,7-8H2,1-3H3/t9-,16-/m0/s1.
What are the key properties of tert-butyl (1S,12R)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate?
tert-butyl (1S,12R)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 2.60, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,12R)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carboxylate is sourced from PubChem (CID 10755638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).