4-(azetidin-1-yl)-5-methyl-4-phenylhexanoic acid

C16H23NO2 — CID 166691272

IUPAC4-(azetidin-1-yl)-5-methyl-4-phenylhexanoic acid
SMILESCC(C)C(CCC(=O)O)(c1ccccc1)N1CCC1
InChIInChI=1S/C16H23NO2/c1-13(2)16(10-9-15(18)19,17-11-6-12-17)14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3,(H,18,19)
InChIKeySDLDITNMWSHLGP-UHFFFAOYSA-N
MW261.36 g/mol
LogP3.11
Rot. Bonds6

About 4-(azetidin-1-yl)-5-methyl-4-phenylhexanoic acid

4-(azetidin-1-yl)-5-methyl-4-phenylhexanoic acid (PubChem CID 166691272) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 4-(azetidin-1-yl)-5-methyl-4-phenylhexanoic acid.

Molecular Properties

Compound Name4-(azetidin-1-yl)-5-methyl-4-phenylhexanoic acid
PubChem CID166691272
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name4-(azetidin-1-yl)-5-methyl-4-phenylhexanoic acid
SMILESCC(C)C(CCC(=O)O)(c1ccccc1)N1CCC1
InChIInChI=1S/C16H23NO2/c1-13(2)16(10-9-15(18)19,17-11-6-12-17)14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3,(H,18,19)
InChIKeySDLDITNMWSHLGP-UHFFFAOYSA-N
XLogP3.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-2-phenyl-2-piperidin-1-ylpentanoic acid
CID 43803766
2-(azetidine-1-carbonyl)-3-methyl-2-phenylbutanoic acid
CID 166691288
6-amino-5-methyl-5-phenylhexanoic acid
CID 146308084
2-phenyl-2-pyrrolidin-1-ylbutanoic acid
CID 43803457
2-methyl-3-phenyl-3-piperidin-1-ylhex-5-enal
CID 88711177
3,3-diphenylhexanedioic acid
CID 10469968
methyl 2-(1,4-diazepan-1-yl)-3-methyl-2-phenylbutanoate
CID 60994107
2-phenyl-2-piperidin-1-ylpropanoic acid
CID 43803809
5-methyl-5,7-diphenylheptanoic acid
CID 148740605
4-amino-4-methylsulfanyl-4-phenylbutanoic acid
CID 70122128
6-oxo-5,5-diphenyloctanoic acid
CID 19981505
2-butyl-2-phenylpentanedioic acid
CID 67892428

Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-1-yl)-5-methyl-4-phenylhexanoic acid?
The IUPAC name of 4-(azetidin-1-yl)-5-methyl-4-phenylhexanoic acid (CID 166691272) is 4-(azetidin-1-yl)-5-methyl-4-phenylhexanoic acid.
What is the SMILES notation for 4-(azetidin-1-yl)-5-methyl-4-phenylhexanoic acid?
The canonical SMILES for 4-(azetidin-1-yl)-5-methyl-4-phenylhexanoic acid is CC(C)C(CCC(=O)O)(c1ccccc1)N1CCC1.
What is the InChIKey of 4-(azetidin-1-yl)-5-methyl-4-phenylhexanoic acid?
The InChIKey is SDLDITNMWSHLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-13(2)16(10-9-15(18)19,17-11-6-12-17)14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3,(H,18,19).
What are the key properties of 4-(azetidin-1-yl)-5-methyl-4-phenylhexanoic acid?
4-(azetidin-1-yl)-5-methyl-4-phenylhexanoic acid has a molecular weight of 261.36 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-1-yl)-5-methyl-4-phenylhexanoic acid is sourced from PubChem (CID 166691272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).