7-[(2R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-4-oxoazetidin-1-yl]heptanoic acid

C23H33NO4 — CID 11963070

IUPAC7-[(2R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-4-oxoazetidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)C[C@@H]1c1ccc(C(O)C2CCCCC2)cc1
InChIInChI=1S/C23H33NO4/c25-21-16-20(24(21)15-7-2-1-6-10-22(26)27)17-11-13-19(14-12-17)23(28)18-8-4-3-5-9-18/h11-14,18,20,23,28H,1-10,15-16H2,(H,26,27)/t20-,23?/m1/s1
InChIKeyPAHUDUNQUGDVGD-PPUHSXQSSA-N
MW387.52 g/mol
LogP4.61
Rot. Bonds10

About 7-[(2R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-4-oxoazetidin-1-yl]heptanoic acid

7-[(2R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-4-oxoazetidin-1-yl]heptanoic acid (PubChem CID 11963070) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is 7-[(2R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-4-oxoazetidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-4-oxoazetidin-1-yl]heptanoic acid
PubChem CID11963070
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC Name7-[(2R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-4-oxoazetidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)C[C@@H]1c1ccc(C(O)C2CCCCC2)cc1
InChIInChI=1S/C23H33NO4/c25-21-16-20(24(21)15-7-2-1-6-10-22(26)27)17-11-13-19(14-12-17)23(28)18-8-4-3-5-9-18/h11-14,18,20,23,28H,1-10,15-16H2,(H,26,27)/t20-,23?/m1/s1
InChIKeyPAHUDUNQUGDVGD-PPUHSXQSSA-N
XLogP4.61
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-4-oxoazetidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-4-oxoazetidin-1-yl]heptanoic acid (CID 11963070) is 7-[(2R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-4-oxoazetidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(2R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-4-oxoazetidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-4-oxoazetidin-1-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)C[C@@H]1c1ccc(C(O)C2CCCCC2)cc1.
What is the InChIKey of 7-[(2R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-4-oxoazetidin-1-yl]heptanoic acid?
The InChIKey is PAHUDUNQUGDVGD-PPUHSXQSSA-N. The full InChI is InChI=1S/C23H33NO4/c25-21-16-20(24(21)15-7-2-1-6-10-22(26)27)17-11-13-19(14-12-17)23(28)18-8-4-3-5-9-18/h11-14,18,20,23,28H,1-10,15-16H2,(H,26,27)/t20-,23?/m1/s1.
What are the key properties of 7-[(2R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-4-oxoazetidin-1-yl]heptanoic acid?
7-[(2R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-4-oxoazetidin-1-yl]heptanoic acid has a molecular weight of 387.52 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-4-oxoazetidin-1-yl]heptanoic acid is sourced from PubChem (CID 11963070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).