tert-butyl 11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-5-carboxylate

C14H18N4O2 — CID 68659021

IUPACtert-butyl 11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-5-carboxylate
SMILESCc1cc2nc3c(cn2n1)CN(C(=O)OC(C)(C)C)C3
InChIInChI=1S/C14H18N4O2/c1-9-5-12-15-11-8-17(13(19)20-14(2,3)4)6-10(11)7-18(12)16-9/h5,7H,6,8H2,1-4H3
InChIKeyYMLLKTJGPBZCSV-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.29
Rot. Bonds

About tert-butyl 11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-5-carboxylate

tert-butyl 11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-5-carboxylate (PubChem CID 68659021) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is tert-butyl 11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-5-carboxylate
PubChem CID68659021
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Nametert-butyl 11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-5-carboxylate
SMILESCc1cc2nc3c(cn2n1)CN(C(=O)OC(C)(C)C)C3
InChIInChI=1S/C14H18N4O2/c1-9-5-12-15-11-8-17(13(19)20-14(2,3)4)6-10(11)7-18(12)16-9/h5,7H,6,8H2,1-4H3
InChIKeyYMLLKTJGPBZCSV-UHFFFAOYSA-N
XLogP2.29
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-5-carboxylate with MolForge

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Related Compounds

tert-butyl 2-sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 169217625
tert-butyl 2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 59569432
tert-butyl 2-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 137495556
tert-butyl 2-carbamoyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 67065842
tert-butyl 2-[(R)-methylsulfinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 97103129
tert-butyl 2-(4-methoxyphenyl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 156875796
tert-butyl 2-(1-methylimidazol-2-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 178142089
tert-butyl 2-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 164872076
tert-butyl 2-[4-(aminomethyl)phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 129155278
tert-butyl 2-[(3-chlorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 155591357
6-O-tert-butyl 3-O-methyl 5,7-dihydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate
CID 71433196
tert-butyl 2-furo[2,3-b]pyridin-5-ylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 156875628

Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-5-carboxylate?
The IUPAC name of tert-butyl 11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-5-carboxylate (CID 68659021) is tert-butyl 11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-5-carboxylate.
What is the SMILES notation for tert-butyl 11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-5-carboxylate?
The canonical SMILES for tert-butyl 11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-5-carboxylate is Cc1cc2nc3c(cn2n1)CN(C(=O)OC(C)(C)C)C3.
What is the InChIKey of tert-butyl 11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-5-carboxylate?
The InChIKey is YMLLKTJGPBZCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-9-5-12-15-11-8-17(13(19)20-14(2,3)4)6-10(11)7-18(12)16-9/h5,7H,6,8H2,1-4H3.
What are the key properties of tert-butyl 11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-5-carboxylate?
tert-butyl 11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-5-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-5-carboxylate is sourced from PubChem (CID 68659021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).