tert-butyl (2S,6S)-4-oxa-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-7-carboxylate

C12H18N4O3 — CID 42611649

IUPACtert-butyl (2S,6S)-4-oxa-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-7-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cnnn2[C@@H]2COC[C@H]21
InChIInChI=1S/C12H18N4O3/c1-12(2,3)19-11(17)15-5-8-4-13-14-16(8)10-7-18-6-9(10)15/h4,9-10H,5-7H2,1-3H3/t9-,10-/m1/s1
InChIKeyPQWKQLMGZLJWDM-NXEZZACHSA-N
MW266.30 g/mol
LogP0.97
Rot. Bonds

About tert-butyl (2S,6S)-4-oxa-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-7-carboxylate

tert-butyl (2S,6S)-4-oxa-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-7-carboxylate (PubChem CID 42611649) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is tert-butyl (2S,6S)-4-oxa-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6S)-4-oxa-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-7-carboxylate
PubChem CID42611649
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Nametert-butyl (2S,6S)-4-oxa-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-7-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cnnn2[C@@H]2COC[C@H]21
InChIInChI=1S/C12H18N4O3/c1-12(2,3)19-11(17)15-5-8-4-13-14-16(8)10-7-18-6-9(10)15/h4,9-10H,5-7H2,1-3H3/t9-,10-/m1/s1
InChIKeyPQWKQLMGZLJWDM-NXEZZACHSA-N
XLogP0.97
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S,6S)-4-oxa-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-7-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate
CID 59587931
tert-butyl (6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxylate
CID 23631416
tert-butyl 3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate
CID 130003112
tert-butyl 6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxylate
CID 56972866
1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-3-carboxylic acid
CID 83920038
tert-butyl 3-(5-aminopyrimidin-2-yl)morpholine-4-carboxylate
CID 172992700
tert-butyl 5-[4-bromo-1-(oxetan-3-yl)pyrazol-5-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
CID 171506236
tert-butyl (3R)-3-(5H-tetrazol-5-yl)morpholine-4-carboxylate
CID 129389337
tert-butyl 3-[hydroxy(pyrazin-2-yl)methyl]morpholine-4-carboxylate
CID 103554275
tert-butyl 3-methyl-6-oxo-1,4-oxazepane-4-carboxylate
CID 118230392
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
ditert-butyl (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-1,3-dicarboxylate
CID 15357285

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6S)-4-oxa-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-7-carboxylate?
The IUPAC name of tert-butyl (2S,6S)-4-oxa-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-7-carboxylate (CID 42611649) is tert-butyl (2S,6S)-4-oxa-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-7-carboxylate.
What is the SMILES notation for tert-butyl (2S,6S)-4-oxa-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-7-carboxylate?
The canonical SMILES for tert-butyl (2S,6S)-4-oxa-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-7-carboxylate is CC(C)(C)OC(=O)N1Cc2cnnn2[C@@H]2COC[C@H]21.
What is the InChIKey of tert-butyl (2S,6S)-4-oxa-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-7-carboxylate?
The InChIKey is PQWKQLMGZLJWDM-NXEZZACHSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-12(2,3)19-11(17)15-5-8-4-13-14-16(8)10-7-18-6-9(10)15/h4,9-10H,5-7H2,1-3H3/t9-,10-/m1/s1.
What are the key properties of tert-butyl (2S,6S)-4-oxa-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-7-carboxylate?
tert-butyl (2S,6S)-4-oxa-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-7-carboxylate has a molecular weight of 266.30 g/mol, XLogP of 0.97, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6S)-4-oxa-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-7-carboxylate is sourced from PubChem (CID 42611649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).