tert-butyl N-[[(2R)-4,4-dimethyl-7-(2-oxo-1,3-diazinan-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate

C19H31N3O7 — CID 174154663

IUPACtert-butyl N-[[(2R)-4,4-dimethyl-7-(2-oxo-1,3-diazinan-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC12COC(N3CCCNC3=O)(CO1)C1OC(C)(C)O[C@H]12
InChIInChI=1S/C19H31N3O7/c1-16(2,3)29-15(24)21-9-18-10-26-19(11-25-18,22-8-6-7-20-14(22)23)13-12(18)27-17(4,5)28-13/h12-13H,6-11H2,1-5H3,(H,20,23)(H,21,24)/t12-,13?,18?,19?/m1/s1
InChIKeyGUHOYZHXHJZWDP-HZEYAXFUSA-N
MW413.47 g/mol
LogP0.94
Rot. Bonds3

About tert-butyl N-[[(2R)-4,4-dimethyl-7-(2-oxo-1,3-diazinan-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate

tert-butyl N-[[(2R)-4,4-dimethyl-7-(2-oxo-1,3-diazinan-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate (PubChem CID 174154663) has the molecular formula C19H31N3O7 and a molecular weight of 413.47 g/mol. Its IUPAC name is tert-butyl N-[[(2R)-4,4-dimethyl-7-(2-oxo-1,3-diazinan-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2R)-4,4-dimethyl-7-(2-oxo-1,3-diazinan-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate
PubChem CID174154663
Molecular FormulaC19H31N3O7
Molecular Weight413.47 g/mol
Exact Mass413.22
IUPAC Nametert-butyl N-[[(2R)-4,4-dimethyl-7-(2-oxo-1,3-diazinan-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC12COC(N3CCCNC3=O)(CO1)C1OC(C)(C)O[C@H]12
InChIInChI=1S/C19H31N3O7/c1-16(2,3)29-15(24)21-9-18-10-26-19(11-25-18,22-8-6-7-20-14(22)23)13-12(18)27-17(4,5)28-13/h12-13H,6-11H2,1-5H3,(H,20,23)(H,21,24)/t12-,13?,18?,19?/m1/s1
InChIKeyGUHOYZHXHJZWDP-HZEYAXFUSA-N
XLogP0.94
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[(2R)-4,4-dimethyl-7-(2-oxo-1,3-diazinan-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2R)-4,4-dimethyl-7-(2-oxo-1,3-diazinan-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2R)-4,4-dimethyl-7-(2-oxo-1,3-diazinan-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate (CID 174154663) is tert-butyl N-[[(2R)-4,4-dimethyl-7-(2-oxo-1,3-diazinan-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2R)-4,4-dimethyl-7-(2-oxo-1,3-diazinan-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2R)-4,4-dimethyl-7-(2-oxo-1,3-diazinan-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC12COC(N3CCCNC3=O)(CO1)C1OC(C)(C)O[C@H]12.
What is the InChIKey of tert-butyl N-[[(2R)-4,4-dimethyl-7-(2-oxo-1,3-diazinan-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate?
The InChIKey is GUHOYZHXHJZWDP-HZEYAXFUSA-N. The full InChI is InChI=1S/C19H31N3O7/c1-16(2,3)29-15(24)21-9-18-10-26-19(11-25-18,22-8-6-7-20-14(22)23)13-12(18)27-17(4,5)28-13/h12-13H,6-11H2,1-5H3,(H,20,23)(H,21,24)/t12-,13?,18?,19?/m1/s1.
What are the key properties of tert-butyl N-[[(2R)-4,4-dimethyl-7-(2-oxo-1,3-diazinan-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate?
tert-butyl N-[[(2R)-4,4-dimethyl-7-(2-oxo-1,3-diazinan-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate has a molecular weight of 413.47 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2R)-4,4-dimethyl-7-(2-oxo-1,3-diazinan-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate is sourced from PubChem (CID 174154663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).