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

C18H28N2O7 — CID 174154676

IUPACtert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-oxoazetidin-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(N3CCC3=O)(CO1)[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C18H28N2O7/c1-15(2,3)27-14(22)19-8-17-9-24-18(10-23-17,20-7-6-11(20)21)13-12(17)25-16(4,5)26-13/h12-13H,6-10H2,1-5H3,(H,19,22)/t12-,13+,17+,18?/m1/s1
InChIKeyXCSGHZGCPGSTBK-XQTYQYSGSA-N
MW384.43 g/mol
LogP0.76
Rot. Bonds3

About tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-oxoazetidin-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-oxoazetidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate (PubChem CID 174154676) has the molecular formula C18H28N2O7 and a molecular weight of 384.43 g/mol. Its IUPAC name is tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-oxoazetidin-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-oxoazetidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate
PubChem CID174154676
Molecular FormulaC18H28N2O7
Molecular Weight384.43 g/mol
Exact Mass384.19
IUPAC Nametert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-oxoazetidin-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(N3CCC3=O)(CO1)[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C18H28N2O7/c1-15(2,3)27-14(22)19-8-17-9-24-18(10-23-17,20-7-6-11(20)21)13-12(17)25-16(4,5)26-13/h12-13H,6-10H2,1-5H3,(H,19,22)/t12-,13+,17+,18?/m1/s1
InChIKeyXCSGHZGCPGSTBK-XQTYQYSGSA-N
XLogP0.76
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-oxoazetidin-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-oxoazetidin-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-oxoazetidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate (CID 174154676) is tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-oxoazetidin-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-oxoazetidin-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-oxoazetidin-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(N3CCC3=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-oxoazetidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate?
The InChIKey is XCSGHZGCPGSTBK-XQTYQYSGSA-N. The full InChI is InChI=1S/C18H28N2O7/c1-15(2,3)27-14(22)19-8-17-9-24-18(10-23-17,20-7-6-11(20)21)13-12(17)25-16(4,5)26-13/h12-13H,6-10H2,1-5H3,(H,19,22)/t12-,13+,17+,18?/m1/s1.
What are the key properties of tert-butyl N-[[(1S,2R,6S)-4,4-dimethyl-7-(2-oxoazetidin-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-oxoazetidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate has a molecular weight of 384.43 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 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-oxoazetidin-1-yl)-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecan-1-yl]methyl]carbamate is sourced from PubChem (CID 174154676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).