tert-butyl 4-pentan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate

C19H32N4O2 — CID 137012016

IUPACtert-butyl 4-pentan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate
SMILESCCCC(C)c1cc2n(n1)C1CCN(C(=O)OC(C)(C)C)CC1CN2
InChIInChI=1S/C19H32N4O2/c1-6-7-13(2)15-10-17-20-11-14-12-22(18(24)25-19(3,4)5)9-8-16(14)23(17)21-15/h10,13-14,16,20H,6-9,11-12H2,1-5H3
InChIKeyNHYYJLKTQJSCPY-UHFFFAOYSA-N
MW348.49 g/mol
LogP4.01
Rot. Bonds3

About tert-butyl 4-pentan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate

tert-butyl 4-pentan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate (PubChem CID 137012016) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is tert-butyl 4-pentan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-pentan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate
PubChem CID137012016
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Nametert-butyl 4-pentan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate
SMILESCCCC(C)c1cc2n(n1)C1CCN(C(=O)OC(C)(C)C)CC1CN2
InChIInChI=1S/C19H32N4O2/c1-6-7-13(2)15-10-17-20-11-14-12-22(18(24)25-19(3,4)5)9-8-16(14)23(17)21-15/h10,13-14,16,20H,6-9,11-12H2,1-5H3
InChIKeyNHYYJLKTQJSCPY-UHFFFAOYSA-N
XLogP4.01
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-pentan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate with MolForge

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Related Compounds

tert-butyl 4-propan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate
CID 136839020
tert-butyl 2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate
CID 136840915
tert-butyl 5-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate
CID 136841163
11-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-3,5-diene-4-carboxylic acid
CID 136775683
tert-butyl 3-(2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate
CID 136709278
tert-butyl (4aS,6S,7R,8aR)-6,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 86338160
tert-butyl (4aR,8aS)-6,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 127262569
tert-butyl 3-(cyclopropylmethyl)pyrrolidine-1-carboxylate
CID 167732516
tert-butyl 3-(5-methyl-3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;ethane
CID 144669766
tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124704176
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592
tert-butyl (3R)-3-[(3R)-5-oxopyrrolidin-3-yl]piperidine-1-carboxylate
CID 125041566

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-pentan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate?
The IUPAC name of tert-butyl 4-pentan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate (CID 137012016) is tert-butyl 4-pentan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate.
What is the SMILES notation for tert-butyl 4-pentan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate?
The canonical SMILES for tert-butyl 4-pentan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate is CCCC(C)c1cc2n(n1)C1CCN(C(=O)OC(C)(C)C)CC1CN2.
What is the InChIKey of tert-butyl 4-pentan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate?
The InChIKey is NHYYJLKTQJSCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-6-7-13(2)15-10-17-20-11-14-12-22(18(24)25-19(3,4)5)9-8-16(14)23(17)21-15/h10,13-14,16,20H,6-9,11-12H2,1-5H3.
What are the key properties of tert-butyl 4-pentan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate?
tert-butyl 4-pentan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate has a molecular weight of 348.49 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-pentan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate is sourced from PubChem (CID 137012016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).