2-[[3,7-dimethyl-1-[2,4,4-trimethyl-2-(methylamino)pentanoyl]oxy-3-bicyclo[3.3.1]nonanyl]oxy]propanoic acid

C23H41NO5 — CID 144518001

IUPAC2-[[3,7-dimethyl-1-[2,4,4-trimethyl-2-(methylamino)pentanoyl]oxy-3-bicyclo[3.3.1]nonanyl]oxy]propanoic acid
SMILESCNC(C)(CC(C)(C)C)C(=O)OC12CC(C)CC(CC(C)(OC(C)C(=O)O)C1)C2
InChIInChI=1S/C23H41NO5/c1-15-9-17-11-21(6,28-16(2)18(25)26)14-23(10-15,12-17)29-19(27)22(7,24-8)13-20(3,4)5/h15-17,24H,9-14H2,1-8H3,(H,25,26)
InChIKeyZMTIBRVQFFAPBS-UHFFFAOYSA-N
MW411.58 g/mol
LogP4.16
Rot. Bonds7

About 2-[[3,7-dimethyl-1-[2,4,4-trimethyl-2-(methylamino)pentanoyl]oxy-3-bicyclo[3.3.1]nonanyl]oxy]propanoic acid

2-[[3,7-dimethyl-1-[2,4,4-trimethyl-2-(methylamino)pentanoyl]oxy-3-bicyclo[3.3.1]nonanyl]oxy]propanoic acid (PubChem CID 144518001) has the molecular formula C23H41NO5 and a molecular weight of 411.58 g/mol. Its IUPAC name is 2-[[3,7-dimethyl-1-[2,4,4-trimethyl-2-(methylamino)pentanoyl]oxy-3-bicyclo[3.3.1]nonanyl]oxy]propanoic acid.

Molecular Properties

Compound Name2-[[3,7-dimethyl-1-[2,4,4-trimethyl-2-(methylamino)pentanoyl]oxy-3-bicyclo[3.3.1]nonanyl]oxy]propanoic acid
PubChem CID144518001
Molecular FormulaC23H41NO5
Molecular Weight411.58 g/mol
Exact Mass411.30
IUPAC Name2-[[3,7-dimethyl-1-[2,4,4-trimethyl-2-(methylamino)pentanoyl]oxy-3-bicyclo[3.3.1]nonanyl]oxy]propanoic acid
SMILESCNC(C)(CC(C)(C)C)C(=O)OC12CC(C)CC(CC(C)(OC(C)C(=O)O)C1)C2
InChIInChI=1S/C23H41NO5/c1-15-9-17-11-21(6,28-16(2)18(25)26)14-23(10-15,12-17)29-19(27)22(7,24-8)13-20(3,4)5/h15-17,24H,9-14H2,1-8H3,(H,25,26)
InChIKeyZMTIBRVQFFAPBS-UHFFFAOYSA-N
XLogP4.16
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,7-dimethyl-1-[2,4,4-trimethyl-2-(methylamino)pentanoyl]oxy-3-bicyclo[3.3.1]nonanyl]oxy]propanoic acid?
The IUPAC name of 2-[[3,7-dimethyl-1-[2,4,4-trimethyl-2-(methylamino)pentanoyl]oxy-3-bicyclo[3.3.1]nonanyl]oxy]propanoic acid (CID 144518001) is 2-[[3,7-dimethyl-1-[2,4,4-trimethyl-2-(methylamino)pentanoyl]oxy-3-bicyclo[3.3.1]nonanyl]oxy]propanoic acid.
What is the SMILES notation for 2-[[3,7-dimethyl-1-[2,4,4-trimethyl-2-(methylamino)pentanoyl]oxy-3-bicyclo[3.3.1]nonanyl]oxy]propanoic acid?
The canonical SMILES for 2-[[3,7-dimethyl-1-[2,4,4-trimethyl-2-(methylamino)pentanoyl]oxy-3-bicyclo[3.3.1]nonanyl]oxy]propanoic acid is CNC(C)(CC(C)(C)C)C(=O)OC12CC(C)CC(CC(C)(OC(C)C(=O)O)C1)C2.
What is the InChIKey of 2-[[3,7-dimethyl-1-[2,4,4-trimethyl-2-(methylamino)pentanoyl]oxy-3-bicyclo[3.3.1]nonanyl]oxy]propanoic acid?
The InChIKey is ZMTIBRVQFFAPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO5/c1-15-9-17-11-21(6,28-16(2)18(25)26)14-23(10-15,12-17)29-19(27)22(7,24-8)13-20(3,4)5/h15-17,24H,9-14H2,1-8H3,(H,25,26).
What are the key properties of 2-[[3,7-dimethyl-1-[2,4,4-trimethyl-2-(methylamino)pentanoyl]oxy-3-bicyclo[3.3.1]nonanyl]oxy]propanoic acid?
2-[[3,7-dimethyl-1-[2,4,4-trimethyl-2-(methylamino)pentanoyl]oxy-3-bicyclo[3.3.1]nonanyl]oxy]propanoic acid has a molecular weight of 411.58 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,7-dimethyl-1-[2,4,4-trimethyl-2-(methylamino)pentanoyl]oxy-3-bicyclo[3.3.1]nonanyl]oxy]propanoic acid is sourced from PubChem (CID 144518001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).