3,5-dimethyl-3-(2-phenylazetidine-1-carbonyl)hexanoic acid

C18H25NO3 — CID 132970867

IUPAC3,5-dimethyl-3-(2-phenylazetidine-1-carbonyl)hexanoic acid
SMILESCC(C)CC(C)(CC(=O)O)C(=O)N1CCC1c1ccccc1
InChIInChI=1S/C18H25NO3/c1-13(2)11-18(3,12-16(20)21)17(22)19-10-9-15(19)14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3,(H,20,21)
InChIKeyYSANLIGDDNCIQZ-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.49
Rot. Bonds6

About 3,5-dimethyl-3-(2-phenylazetidine-1-carbonyl)hexanoic acid

3,5-dimethyl-3-(2-phenylazetidine-1-carbonyl)hexanoic acid (PubChem CID 132970867) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 3,5-dimethyl-3-(2-phenylazetidine-1-carbonyl)hexanoic acid.

Molecular Properties

Compound Name3,5-dimethyl-3-(2-phenylazetidine-1-carbonyl)hexanoic acid
PubChem CID132970867
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name3,5-dimethyl-3-(2-phenylazetidine-1-carbonyl)hexanoic acid
SMILESCC(C)CC(C)(CC(=O)O)C(=O)N1CCC1c1ccccc1
InChIInChI=1S/C18H25NO3/c1-13(2)11-18(3,12-16(20)21)17(22)19-10-9-15(19)14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3,(H,20,21)
InChIKeyYSANLIGDDNCIQZ-UHFFFAOYSA-N
XLogP3.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-3-(2-phenylazetidine-1-carbonyl)hexanoic acid?
The IUPAC name of 3,5-dimethyl-3-(2-phenylazetidine-1-carbonyl)hexanoic acid (CID 132970867) is 3,5-dimethyl-3-(2-phenylazetidine-1-carbonyl)hexanoic acid.
What is the SMILES notation for 3,5-dimethyl-3-(2-phenylazetidine-1-carbonyl)hexanoic acid?
The canonical SMILES for 3,5-dimethyl-3-(2-phenylazetidine-1-carbonyl)hexanoic acid is CC(C)CC(C)(CC(=O)O)C(=O)N1CCC1c1ccccc1.
What is the InChIKey of 3,5-dimethyl-3-(2-phenylazetidine-1-carbonyl)hexanoic acid?
The InChIKey is YSANLIGDDNCIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-13(2)11-18(3,12-16(20)21)17(22)19-10-9-15(19)14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3,(H,20,21).
What are the key properties of 3,5-dimethyl-3-(2-phenylazetidine-1-carbonyl)hexanoic acid?
3,5-dimethyl-3-(2-phenylazetidine-1-carbonyl)hexanoic acid has a molecular weight of 303.40 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-3-(2-phenylazetidine-1-carbonyl)hexanoic acid is sourced from PubChem (CID 132970867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).