N,N-diethyl-2-[[(1R,3R,4R,5R)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

C22H39NO9 — CID 50909225

IUPACN,N-diethyl-2-[[(1R,3R,4R,5R)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCN(CC)CCO[C@@H]1C[C@@H]2C[C@@H](OC2(C)C)[C@@H]1C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H31NO2.C6H8O7/c1-6-17(7-2)8-9-18-14-10-13-11-15(12(14)3)19-16(13,4)5;7-3(8)1-6(13,5(11)12)2-4(9)10/h12-15H,6-11H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t12-,13-,14-,15-;/m1./s1
InChIKeyZHSQYLKQNIKDNR-JODQJINJSA-N
MW461.55 g/mol
LogP1.69
Rot. Bonds11

About N,N-diethyl-2-[[(1R,3R,4R,5R)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

N,N-diethyl-2-[[(1R,3R,4R,5R)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 50909225) has the molecular formula C22H39NO9 and a molecular weight of 461.55 g/mol. Its IUPAC name is N,N-diethyl-2-[[(1R,3R,4R,5R)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN,N-diethyl-2-[[(1R,3R,4R,5R)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID50909225
Molecular FormulaC22H39NO9
Molecular Weight461.55 g/mol
Exact Mass461.26
IUPAC NameN,N-diethyl-2-[[(1R,3R,4R,5R)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCN(CC)CCO[C@@H]1C[C@@H]2C[C@@H](OC2(C)C)[C@@H]1C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H31NO2.C6H8O7/c1-6-17(7-2)8-9-18-14-10-13-11-15(12(14)3)19-16(13,4)5;7-3(8)1-6(13,5(11)12)2-4(9)10/h12-15H,6-11H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t12-,13-,14-,15-;/m1./s1
InChIKeyZHSQYLKQNIKDNR-JODQJINJSA-N
XLogP1.69
TPSA153.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N,N-diethyl-2-[[(1R,3R,4R,5R)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[(1R,3R,4R,5R)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N,N-diethyl-2-[[(1R,3R,4R,5R)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 50909225) is N,N-diethyl-2-[[(1R,3R,4R,5R)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N,N-diethyl-2-[[(1R,3R,4R,5R)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N,N-diethyl-2-[[(1R,3R,4R,5R)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is CCN(CC)CCO[C@@H]1C[C@@H]2C[C@@H](OC2(C)C)[C@@H]1C.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N,N-diethyl-2-[[(1R,3R,4R,5R)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is ZHSQYLKQNIKDNR-JODQJINJSA-N. The full InChI is InChI=1S/C16H31NO2.C6H8O7/c1-6-17(7-2)8-9-18-14-10-13-11-15(12(14)3)19-16(13,4)5;7-3(8)1-6(13,5(11)12)2-4(9)10/h12-15H,6-11H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t12-,13-,14-,15-;/m1./s1.
What are the key properties of N,N-diethyl-2-[[(1R,3R,4R,5R)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
N,N-diethyl-2-[[(1R,3R,4R,5R)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 461.55 g/mol, XLogP of 1.69, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[(1R,3R,4R,5R)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octan-3-yl]oxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 50909225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).