tert-butyl N-[(1R,2R,6R,7S,8R)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate

C24H44N2O9 — CID 129015359

IUPACtert-butyl N-[(1R,2R,6R,7S,8R)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@]2(COCCOCCOCCOCCN)CC[C@H]1O2
InChIInChI=1S/C24H44N2O9/c1-22(2,3)35-21(27)26-18-17-6-7-24(32-17,20-19(18)33-23(4,5)34-20)16-31-15-14-30-13-12-29-11-10-28-9-8-25/h17-20H,6-16,25H2,1-5H3,(H,26,27)/t17-,18+,19-,20-,24-/m1/s1
InChIKeyISCYDIOWIRQGFA-YBZAYSDLSA-N
MW504.62 g/mol
LogP1.36
Rot. Bonds14

About tert-butyl N-[(1R,2R,6R,7S,8R)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate

tert-butyl N-[(1R,2R,6R,7S,8R)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate (PubChem CID 129015359) has the molecular formula C24H44N2O9 and a molecular weight of 504.62 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R,6R,7S,8R)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R,6R,7S,8R)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate
PubChem CID129015359
Molecular FormulaC24H44N2O9
Molecular Weight504.62 g/mol
Exact Mass504.30
IUPAC Nametert-butyl N-[(1R,2R,6R,7S,8R)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@]2(COCCOCCOCCOCCN)CC[C@H]1O2
InChIInChI=1S/C24H44N2O9/c1-22(2,3)35-21(27)26-18-17-6-7-24(32-17,20-19(18)33-23(4,5)34-20)16-31-15-14-30-13-12-29-11-10-28-9-8-25/h17-20H,6-16,25H2,1-5H3,(H,26,27)/t17-,18+,19-,20-,24-/m1/s1
InChIKeyISCYDIOWIRQGFA-YBZAYSDLSA-N
XLogP1.36
TPSA128.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1R,2R,6R,7S,8R)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R,6R,7S,8R)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R,6R,7S,8R)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate (CID 129015359) is tert-butyl N-[(1R,2R,6R,7S,8R)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R,6R,7S,8R)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R,6R,7S,8R)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@]2(COCCOCCOCCOCCN)CC[C@H]1O2.
What is the InChIKey of tert-butyl N-[(1R,2R,6R,7S,8R)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate?
The InChIKey is ISCYDIOWIRQGFA-YBZAYSDLSA-N. The full InChI is InChI=1S/C24H44N2O9/c1-22(2,3)35-21(27)26-18-17-6-7-24(32-17,20-19(18)33-23(4,5)34-20)16-31-15-14-30-13-12-29-11-10-28-9-8-25/h17-20H,6-16,25H2,1-5H3,(H,26,27)/t17-,18+,19-,20-,24-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R,6R,7S,8R)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate?
tert-butyl N-[(1R,2R,6R,7S,8R)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate has a molecular weight of 504.62 g/mol, XLogP of 1.36, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R,6R,7S,8R)-1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,11-trioxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate is sourced from PubChem (CID 129015359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).