(1S,14S)-16-tert-butyl-16-methyl-6,9,15,17-tetraoxa-3,12-diazabicyclo[12.3.0]heptadecane

C16H32N2O4 — CID 12065731

IUPAC(1S,14S)-16-tert-butyl-16-methyl-6,9,15,17-tetraoxa-3,12-diazabicyclo[12.3.0]heptadecane
SMILESCC(C)(C)C1(C)O[C@H]2CNCCOCCOCCNC[C@@H]2O1
InChIInChI=1S/C16H32N2O4/c1-15(2,3)16(4)21-13-11-17-5-7-19-9-10-20-8-6-18-12-14(13)22-16/h13-14,17-18H,5-12H2,1-4H3/t13-,14-/m0/s1
InChIKeyQNTGQWNKWAIHFA-KBPBESRZSA-N
MW316.44 g/mol
LogP0.76
Rot. Bonds

About (1S,14S)-16-tert-butyl-16-methyl-6,9,15,17-tetraoxa-3,12-diazabicyclo[12.3.0]heptadecane

(1S,14S)-16-tert-butyl-16-methyl-6,9,15,17-tetraoxa-3,12-diazabicyclo[12.3.0]heptadecane (PubChem CID 12065731) has the molecular formula C16H32N2O4 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1S,14S)-16-tert-butyl-16-methyl-6,9,15,17-tetraoxa-3,12-diazabicyclo[12.3.0]heptadecane.

Molecular Properties

Compound Name(1S,14S)-16-tert-butyl-16-methyl-6,9,15,17-tetraoxa-3,12-diazabicyclo[12.3.0]heptadecane
PubChem CID12065731
Molecular FormulaC16H32N2O4
Molecular Weight316.44 g/mol
Exact Mass316.24
IUPAC Name(1S,14S)-16-tert-butyl-16-methyl-6,9,15,17-tetraoxa-3,12-diazabicyclo[12.3.0]heptadecane
SMILESCC(C)(C)C1(C)O[C@H]2CNCCOCCOCCNC[C@@H]2O1
InChIInChI=1S/C16H32N2O4/c1-15(2,3)16(4)21-13-11-17-5-7-19-9-10-20-8-6-18-12-14(13)22-16/h13-14,17-18H,5-12H2,1-4H3/t13-,14-/m0/s1
InChIKeyQNTGQWNKWAIHFA-KBPBESRZSA-N
XLogP0.76
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,14S)-16-tert-butyl-16-methyl-6,9,15,17-tetraoxa-3,12-diazabicyclo[12.3.0]heptadecane?
The IUPAC name of (1S,14S)-16-tert-butyl-16-methyl-6,9,15,17-tetraoxa-3,12-diazabicyclo[12.3.0]heptadecane (CID 12065731) is (1S,14S)-16-tert-butyl-16-methyl-6,9,15,17-tetraoxa-3,12-diazabicyclo[12.3.0]heptadecane.
What is the SMILES notation for (1S,14S)-16-tert-butyl-16-methyl-6,9,15,17-tetraoxa-3,12-diazabicyclo[12.3.0]heptadecane?
The canonical SMILES for (1S,14S)-16-tert-butyl-16-methyl-6,9,15,17-tetraoxa-3,12-diazabicyclo[12.3.0]heptadecane is CC(C)(C)C1(C)O[C@H]2CNCCOCCOCCNC[C@@H]2O1.
What is the InChIKey of (1S,14S)-16-tert-butyl-16-methyl-6,9,15,17-tetraoxa-3,12-diazabicyclo[12.3.0]heptadecane?
The InChIKey is QNTGQWNKWAIHFA-KBPBESRZSA-N. The full InChI is InChI=1S/C16H32N2O4/c1-15(2,3)16(4)21-13-11-17-5-7-19-9-10-20-8-6-18-12-14(13)22-16/h13-14,17-18H,5-12H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of (1S,14S)-16-tert-butyl-16-methyl-6,9,15,17-tetraoxa-3,12-diazabicyclo[12.3.0]heptadecane?
(1S,14S)-16-tert-butyl-16-methyl-6,9,15,17-tetraoxa-3,12-diazabicyclo[12.3.0]heptadecane has a molecular weight of 316.44 g/mol, XLogP of 0.76, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14S)-16-tert-butyl-16-methyl-6,9,15,17-tetraoxa-3,12-diazabicyclo[12.3.0]heptadecane is sourced from PubChem (CID 12065731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).