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

C16H26N4O2 — CID 136841163

IUPACtert-butyl 5-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate
SMILESCCc1cnn2c1NCC1CN(C(=O)OC(C)(C)C)CCC12
InChIInChI=1S/C16H26N4O2/c1-5-11-9-18-20-13-6-7-19(15(21)22-16(2,3)4)10-12(13)8-17-14(11)20/h9,12-13,17H,5-8,10H2,1-4H3
InChIKeyJTGXNBDDVPCSTJ-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.67
Rot. Bonds1

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

tert-butyl 5-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate (PubChem CID 136841163) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl 5-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate
PubChem CID136841163
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Nametert-butyl 5-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate
SMILESCCc1cnn2c1NCC1CN(C(=O)OC(C)(C)C)CCC12
InChIInChI=1S/C16H26N4O2/c1-5-11-9-18-20-13-6-7-19(15(21)22-16(2,3)4)10-12(13)8-17-14(11)20/h9,12-13,17H,5-8,10H2,1-4H3
InChIKeyJTGXNBDDVPCSTJ-UHFFFAOYSA-N
XLogP2.67
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-ethyl-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 2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate
CID 136840915
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 4-pentan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate
CID 137012016
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 4-(4-bromo-5-ethylpyrazol-1-yl)piperidine-1-carboxylate
CID 118961780
tert-butyl (3R)-3-[(3R)-5-oxopyrrolidin-3-yl]piperidine-1-carboxylate
CID 125041566
tert-butyl 4-[(3S)-5-oxopyrrolidin-3-yl]piperidine-1-carboxylate
CID 97300200
tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124704176
tert-butyl 2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 134364793
tert-butyl (3R,4R)-4-(4-bromopyrazol-1-yl)-3-hydroxypiperidine-1-carboxylate
CID 135344348
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate?
The IUPAC name of tert-butyl 5-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate (CID 136841163) is tert-butyl 5-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate.
What is the SMILES notation for tert-butyl 5-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate?
The canonical SMILES for tert-butyl 5-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate is CCc1cnn2c1NCC1CN(C(=O)OC(C)(C)C)CCC12.
What is the InChIKey of tert-butyl 5-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate?
The InChIKey is JTGXNBDDVPCSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-5-11-9-18-20-13-6-7-19(15(21)22-16(2,3)4)10-12(13)8-17-14(11)20/h9,12-13,17H,5-8,10H2,1-4H3.
What are the key properties of tert-butyl 5-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate?
tert-butyl 5-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate is sourced from PubChem (CID 136841163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).