tert-butyl N-[(7-ethyl-7,9-diazatricyclo[4.3.0.02,4]nona-1,3,5,8-tetraen-8-yl)methyl]carbamate;tert-butyl formate

C20H29N3O4 — CID 174972659

IUPACtert-butyl N-[(7-ethyl-7,9-diazatricyclo[4.3.0.02,4]nona-1,3,5,8-tetraen-8-yl)methyl]carbamate;tert-butyl formate
SMILESCC(C)(C)OC=O.CCn1c(CNC(=O)OC(C)(C)C)nc2c3cc-3cc21
InChIInChI=1S/C15H19N3O2.C5H10O2/c1-5-18-11-7-9-6-10(9)13(11)17-12(18)8-16-14(19)20-15(2,3)4;1-5(2,3)7-4-6/h6-7H,5,8H2,1-4H3,(H,16,19);4H,1-3H3
InChIKeyHSPJLNWEEZSDPS-UHFFFAOYSA-N
MW375.47 g/mol
LogP4.02
Rot. Bonds4

About tert-butyl N-[(7-ethyl-7,9-diazatricyclo[4.3.0.02,4]nona-1,3,5,8-tetraen-8-yl)methyl]carbamate;tert-butyl formate

tert-butyl N-[(7-ethyl-7,9-diazatricyclo[4.3.0.02,4]nona-1,3,5,8-tetraen-8-yl)methyl]carbamate;tert-butyl formate (PubChem CID 174972659) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is tert-butyl N-[(7-ethyl-7,9-diazatricyclo[4.3.0.02,4]nona-1,3,5,8-tetraen-8-yl)methyl]carbamate;tert-butyl formate.

Molecular Properties

Compound Nametert-butyl N-[(7-ethyl-7,9-diazatricyclo[4.3.0.02,4]nona-1,3,5,8-tetraen-8-yl)methyl]carbamate;tert-butyl formate
PubChem CID174972659
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Nametert-butyl N-[(7-ethyl-7,9-diazatricyclo[4.3.0.02,4]nona-1,3,5,8-tetraen-8-yl)methyl]carbamate;tert-butyl formate
SMILESCC(C)(C)OC=O.CCn1c(CNC(=O)OC(C)(C)C)nc2c3cc-3cc21
InChIInChI=1S/C15H19N3O2.C5H10O2/c1-5-18-11-7-9-6-10(9)13(11)17-12(18)8-16-14(19)20-15(2,3)4;1-5(2,3)7-4-6/h6-7H,5,8H2,1-4H3,(H,16,19);4H,1-3H3
InChIKeyHSPJLNWEEZSDPS-UHFFFAOYSA-N
XLogP4.02
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl N-[(7-ethyl-7,9-diazatricyclo[4.3.0.02,4]nona-1,3,5,8-tetraen-8-yl)methyl]carbamate;tert-butyl formate with MolForge

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Related Compounds

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CID 134560810
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CID 123408111
CID 123368728
CID 123368728
tert-butyl N-[2-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]carbamate
CID 91107429
ethyl 1-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-morpholin-4-ylbenzimidazole-5-carboxylate
CID 122420304
tert-butyl N-[(1-ethylpyrazol-3-yl)methyl]carbamate
CID 163355422
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinoline-2-carboxylic acid
CID 177053270
3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-1-yl]propane-1-sulfonic acid
CID 134429078
tert-butyl N-[(5-bromo-1-methyl-4-phenoxybenzimidazol-2-yl)methyl]carbamate
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tert-butyl N-[[2-(ethylaminomethyl)phenyl]methyl]carbamate
CID 107248645
tert-butyl N-[(6-formylimidazo[1,2-a]pyridin-2-yl)methyl]carbamate
CID 155167684
tert-butyl N-[[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]methyl]carbamate
CID 11427584

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7-ethyl-7,9-diazatricyclo[4.3.0.02,4]nona-1,3,5,8-tetraen-8-yl)methyl]carbamate;tert-butyl formate?
The IUPAC name of tert-butyl N-[(7-ethyl-7,9-diazatricyclo[4.3.0.02,4]nona-1,3,5,8-tetraen-8-yl)methyl]carbamate;tert-butyl formate (CID 174972659) is tert-butyl N-[(7-ethyl-7,9-diazatricyclo[4.3.0.02,4]nona-1,3,5,8-tetraen-8-yl)methyl]carbamate;tert-butyl formate.
What is the SMILES notation for tert-butyl N-[(7-ethyl-7,9-diazatricyclo[4.3.0.02,4]nona-1,3,5,8-tetraen-8-yl)methyl]carbamate;tert-butyl formate?
The canonical SMILES for tert-butyl N-[(7-ethyl-7,9-diazatricyclo[4.3.0.02,4]nona-1,3,5,8-tetraen-8-yl)methyl]carbamate;tert-butyl formate is CC(C)(C)OC=O.CCn1c(CNC(=O)OC(C)(C)C)nc2c3cc-3cc21.
What is the InChIKey of tert-butyl N-[(7-ethyl-7,9-diazatricyclo[4.3.0.02,4]nona-1,3,5,8-tetraen-8-yl)methyl]carbamate;tert-butyl formate?
The InChIKey is HSPJLNWEEZSDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2.C5H10O2/c1-5-18-11-7-9-6-10(9)13(11)17-12(18)8-16-14(19)20-15(2,3)4;1-5(2,3)7-4-6/h6-7H,5,8H2,1-4H3,(H,16,19);4H,1-3H3.
What are the key properties of tert-butyl N-[(7-ethyl-7,9-diazatricyclo[4.3.0.02,4]nona-1,3,5,8-tetraen-8-yl)methyl]carbamate;tert-butyl formate?
tert-butyl N-[(7-ethyl-7,9-diazatricyclo[4.3.0.02,4]nona-1,3,5,8-tetraen-8-yl)methyl]carbamate;tert-butyl formate has a molecular weight of 375.47 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(7-ethyl-7,9-diazatricyclo[4.3.0.02,4]nona-1,3,5,8-tetraen-8-yl)methyl]carbamate;tert-butyl formate is sourced from PubChem (CID 174972659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).