tert-butyl N-[[4-[11-(methoxymethyl)-10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methyl]-N-(2,2,2-trifluoroethyl)carbamate

C31H48F3N5O5Si — CID 90335858

IUPACtert-butyl N-[[4-[11-(methoxymethyl)-10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methyl]-N-(2,2,2-trifluoroethyl)carbamate
SMILESCOCN1CN(C2CCC(CN(CC(F)(F)F)C(=O)OC(C)(C)C)CC2)c2c(cnc3c2ccn3COCC[Si](C)(C)C)C1=O
InChIInChI=1S/C31H48F3N5O5Si/c1-30(2,3)44-29(41)37(18-31(32,33)34)17-22-8-10-23(11-9-22)39-19-38(20-42-4)28(40)25-16-35-27-24(26(25)39)12-13-36(27)21-43-14-15-45(5,6)7/h12-13,16,22-23H,8-11,14-15,17-21H2,1-7H3
InChIKeyONGSFEZPZSEQAV-UHFFFAOYSA-N
MW655.84 g/mol
LogP6.53
Rot. Bonds11

About tert-butyl N-[[4-[11-(methoxymethyl)-10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methyl]-N-(2,2,2-trifluoroethyl)carbamate

tert-butyl N-[[4-[11-(methoxymethyl)-10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methyl]-N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 90335858) has the molecular formula C31H48F3N5O5Si and a molecular weight of 655.84 g/mol. Its IUPAC name is tert-butyl N-[[4-[11-(methoxymethyl)-10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methyl]-N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[11-(methoxymethyl)-10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methyl]-N-(2,2,2-trifluoroethyl)carbamate
PubChem CID90335858
Molecular FormulaC31H48F3N5O5Si
Molecular Weight655.84 g/mol
Exact Mass655.34
IUPAC Nametert-butyl N-[[4-[11-(methoxymethyl)-10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methyl]-N-(2,2,2-trifluoroethyl)carbamate
SMILESCOCN1CN(C2CCC(CN(CC(F)(F)F)C(=O)OC(C)(C)C)CC2)c2c(cnc3c2ccn3COCC[Si](C)(C)C)C1=O
InChIInChI=1S/C31H48F3N5O5Si/c1-30(2,3)44-29(41)37(18-31(32,33)34)17-22-8-10-23(11-9-22)39-19-38(20-42-4)28(40)25-16-35-27-24(26(25)39)12-13-36(27)21-43-14-15-45(5,6)7/h12-13,16,22-23H,8-11,14-15,17-21H2,1-7H3
InChIKeyONGSFEZPZSEQAV-UHFFFAOYSA-N
XLogP6.53
TPSA89.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.84
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[4-[11-(methoxymethyl)-10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methyl]-N-(2,2,2-trifluoroethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[11-(methoxymethyl)-10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methyl]-N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of tert-butyl N-[[4-[11-(methoxymethyl)-10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methyl]-N-(2,2,2-trifluoroethyl)carbamate (CID 90335858) is tert-butyl N-[[4-[11-(methoxymethyl)-10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methyl]-N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-[[4-[11-(methoxymethyl)-10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methyl]-N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-[[4-[11-(methoxymethyl)-10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methyl]-N-(2,2,2-trifluoroethyl)carbamate is COCN1CN(C2CCC(CN(CC(F)(F)F)C(=O)OC(C)(C)C)CC2)c2c(cnc3c2ccn3COCC[Si](C)(C)C)C1=O.
What is the InChIKey of tert-butyl N-[[4-[11-(methoxymethyl)-10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methyl]-N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is ONGSFEZPZSEQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48F3N5O5Si/c1-30(2,3)44-29(41)37(18-31(32,33)34)17-22-8-10-23(11-9-22)39-19-38(20-42-4)28(40)25-16-35-27-24(26(25)39)12-13-36(27)21-43-14-15-45(5,6)7/h12-13,16,22-23H,8-11,14-15,17-21H2,1-7H3.
What are the key properties of tert-butyl N-[[4-[11-(methoxymethyl)-10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methyl]-N-(2,2,2-trifluoroethyl)carbamate?
tert-butyl N-[[4-[11-(methoxymethyl)-10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methyl]-N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 655.84 g/mol, XLogP of 6.53, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[11-(methoxymethyl)-10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methyl]-N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 90335858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).