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

C12H18N4O3 — CID 59587931

IUPACtert-butyl (2S)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2OCc3cnnn3[C@H]2C1
InChIInChI=1S/C12H18N4O3/c1-12(2,3)19-11(17)15-5-9-10(6-15)18-7-8-4-13-14-16(8)9/h4,9-10H,5-7H2,1-3H3/t9-,10?/m0/s1
InChIKeyMFVGDKOEKIJAGV-RGURZIINSA-N
MW266.30 g/mol
LogP0.97
Rot. Bonds

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

tert-butyl (2S)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate (PubChem CID 59587931) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is tert-butyl (2S)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate
PubChem CID59587931
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Nametert-butyl (2S)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2OCc3cnnn3[C@H]2C1
InChIInChI=1S/C12H18N4O3/c1-12(2,3)19-11(17)15-5-9-10(6-15)18-7-8-4-13-14-16(8)9/h4,9-10H,5-7H2,1-3H3/t9-,10?/m0/s1
InChIKeyMFVGDKOEKIJAGV-RGURZIINSA-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)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R,6R)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]butan-1-one
CID 67404033
(6R)-N-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxamide
CID 143813386
tert-butyl 10-[4-(trifluoromethyl)phenyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate
CID 71231961
tert-butyl (2S,6S)-4-oxa-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-7-carboxylate
CID 42611649
tert-butyl 3-oxo-3a,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-5-carboxylate
CID 171371619
tert-butyl (3aR,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate
CID 102263587
tert-butyl (3aS,6aS)-3-methyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate
CID 50900026
4-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-12-carbonyl]benzonitrile
CID 118771118
(1S,9R)-12-(3,3,4,4-tetrafluorobutyl)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118770132
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxylate
CID 56972866
2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone
CID 118786640

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate?
The IUPAC name of tert-butyl (2S)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate (CID 59587931) is tert-butyl (2S)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate.
What is the SMILES notation for tert-butyl (2S)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate?
The canonical SMILES for tert-butyl (2S)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate is CC(C)(C)OC(=O)N1CC2OCc3cnnn3[C@H]2C1.
What is the InChIKey of tert-butyl (2S)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate?
The InChIKey is MFVGDKOEKIJAGV-RGURZIINSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-12(2,3)19-11(17)15-5-9-10(6-15)18-7-8-4-13-14-16(8)9/h4,9-10H,5-7H2,1-3H3/t9-,10?/m0/s1.
What are the key properties of tert-butyl (2S)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate?
tert-butyl (2S)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-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)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate is sourced from PubChem (CID 59587931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).