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

C18H29N3O7 — CID 174154642

IUPACtert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-oxoimidazolidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@]12COC(N3CCNC3=O)(CO1)[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C18H29N3O7/c1-15(2,3)28-14(23)20-8-17-9-25-18(10-24-17,21-7-6-19-13(21)22)12-11(17)26-16(4,5)27-12/h11-12H,6-10H2,1-5H3,(H,19,22)(H,20,23)/t11-,12+,17+,18?/m1/s1
InChIKeyZQYQLDDFVBWQRS-VICYJQCKSA-N
MW399.44 g/mol
LogP0.55
Rot. Bonds3

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

tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-oxoimidazolidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate (PubChem CID 174154642) has the molecular formula C18H29N3O7 and a molecular weight of 399.44 g/mol. Its IUPAC name is tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-oxoimidazolidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-oxoimidazolidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate
PubChem CID174154642
Molecular FormulaC18H29N3O7
Molecular Weight399.44 g/mol
Exact Mass399.20
IUPAC Nametert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-oxoimidazolidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@]12COC(N3CCNC3=O)(CO1)[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C18H29N3O7/c1-15(2,3)28-14(23)20-8-17-9-25-18(10-24-17,21-7-6-19-13(21)22)12-11(17)26-16(4,5)27-12/h11-12H,6-10H2,1-5H3,(H,19,22)(H,20,23)/t11-,12+,17+,18?/m1/s1
InChIKeyZQYQLDDFVBWQRS-VICYJQCKSA-N
XLogP0.55
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-oxoimidazolidin-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-[[(1S,2R,6S)-4,4-dimethyl-7-(2-oxoimidazolidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-oxoimidazolidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate (CID 174154642) is tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-oxoimidazolidin-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-[[(1S,2R,6S)-4,4-dimethyl-7-(2-oxoimidazolidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-oxoimidazolidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@]12COC(N3CCNC3=O)(CO1)[C@H]1OC(C)(C)O[C@H]12.
What is the InChIKey of tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-oxoimidazolidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate?
The InChIKey is ZQYQLDDFVBWQRS-VICYJQCKSA-N. The full InChI is InChI=1S/C18H29N3O7/c1-15(2,3)28-14(23)20-8-17-9-25-18(10-24-17,21-7-6-19-13(21)22)12-11(17)26-16(4,5)27-12/h11-12H,6-10H2,1-5H3,(H,19,22)(H,20,23)/t11-,12+,17+,18?/m1/s1.
What are the key properties of tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-oxoimidazolidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate?
tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-oxoimidazolidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate has a molecular weight of 399.44 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-oxoimidazolidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate is sourced from PubChem (CID 174154642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).