N,N-diethyl-2-[[(1R,3S,4S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

C22H39NO8 — CID 3073841

IUPACN,N-diethyl-2-[[(1R,3S,4S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCN(CC)CCO[C@H]1C[C@@H]2[C@@H](C[C@@H]1C)C2(C)C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H31NO.C6H8O7/c1-6-17(7-2)8-9-18-15-11-14-13(10-12(15)3)16(14,4)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-;/m0./s1
InChIKeyYZOHSCDGIHXLAQ-PEVLCXCCSA-N
MW445.55 g/mol
LogP2.17
Rot. Bonds11

About N,N-diethyl-2-[[(1R,3S,4S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

N,N-diethyl-2-[[(1R,3S,4S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 3073841) has the molecular formula C22H39NO8 and a molecular weight of 445.55 g/mol. Its IUPAC name is N,N-diethyl-2-[[(1R,3S,4S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN,N-diethyl-2-[[(1R,3S,4S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID3073841
Molecular FormulaC22H39NO8
Molecular Weight445.55 g/mol
Exact Mass445.27
IUPAC NameN,N-diethyl-2-[[(1R,3S,4S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCN(CC)CCO[C@H]1C[C@@H]2[C@@H](C[C@@H]1C)C2(C)C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H31NO.C6H8O7/c1-6-17(7-2)8-9-18-15-11-14-13(10-12(15)3)16(14,4)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-;/m0./s1
InChIKeyYZOHSCDGIHXLAQ-PEVLCXCCSA-N
XLogP2.17
TPSA144.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N,N-diethyl-2-[[(1R,3S,4S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]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,3S,4S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N,N-diethyl-2-[[(1R,3S,4S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 3073841) is N,N-diethyl-2-[[(1R,3S,4S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N,N-diethyl-2-[[(1R,3S,4S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N,N-diethyl-2-[[(1R,3S,4S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is CCN(CC)CCO[C@H]1C[C@@H]2[C@@H](C[C@@H]1C)C2(C)C.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N,N-diethyl-2-[[(1R,3S,4S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is YZOHSCDGIHXLAQ-PEVLCXCCSA-N. The full InChI is InChI=1S/C16H31NO.C6H8O7/c1-6-17(7-2)8-9-18-15-11-14-13(10-12(15)3)16(14,4)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-;/m0./s1.
What are the key properties of N,N-diethyl-2-[[(1R,3S,4S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
N,N-diethyl-2-[[(1R,3S,4S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 445.55 g/mol, XLogP of 2.17, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[(1R,3S,4S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]oxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 3073841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).