7-[(2R)-2-(4-tert-butylphenyl)-4-oxoazetidin-1-yl]heptanoic acid

C20H29NO3 — CID 59207913

IUPAC7-[(2R)-2-(4-tert-butylphenyl)-4-oxoazetidin-1-yl]heptanoic acid
SMILESCC(C)(C)c1ccc([C@H]2CC(=O)N2CCCCCCC(=O)O)cc1
InChIInChI=1S/C20H29NO3/c1-20(2,3)16-11-9-15(10-12-16)17-14-18(22)21(17)13-7-5-4-6-8-19(23)24/h9-12,17H,4-8,13-14H2,1-3H3,(H,23,24)/t17-/m1/s1
InChIKeyOFHVFLHQBXKZMW-QGZVFWFLSA-N
MW331.46 g/mol
LogP4.29
Rot. Bonds8

About 7-[(2R)-2-(4-tert-butylphenyl)-4-oxoazetidin-1-yl]heptanoic acid

7-[(2R)-2-(4-tert-butylphenyl)-4-oxoazetidin-1-yl]heptanoic acid (PubChem CID 59207913) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 7-[(2R)-2-(4-tert-butylphenyl)-4-oxoazetidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-2-(4-tert-butylphenyl)-4-oxoazetidin-1-yl]heptanoic acid
PubChem CID59207913
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name7-[(2R)-2-(4-tert-butylphenyl)-4-oxoazetidin-1-yl]heptanoic acid
SMILESCC(C)(C)c1ccc([C@H]2CC(=O)N2CCCCCCC(=O)O)cc1
InChIInChI=1S/C20H29NO3/c1-20(2,3)16-11-9-15(10-12-16)17-14-18(22)21(17)13-7-5-4-6-8-19(23)24/h9-12,17H,4-8,13-14H2,1-3H3,(H,23,24)/t17-/m1/s1
InChIKeyOFHVFLHQBXKZMW-QGZVFWFLSA-N
XLogP4.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-tert-butylphenyl)-4-oxoazetidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2R)-2-(4-tert-butylphenyl)-4-oxoazetidin-1-yl]heptanoic acid (CID 59207913) is 7-[(2R)-2-(4-tert-butylphenyl)-4-oxoazetidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(2R)-2-(4-tert-butylphenyl)-4-oxoazetidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2R)-2-(4-tert-butylphenyl)-4-oxoazetidin-1-yl]heptanoic acid is CC(C)(C)c1ccc([C@H]2CC(=O)N2CCCCCCC(=O)O)cc1.
What is the InChIKey of 7-[(2R)-2-(4-tert-butylphenyl)-4-oxoazetidin-1-yl]heptanoic acid?
The InChIKey is OFHVFLHQBXKZMW-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H29NO3/c1-20(2,3)16-11-9-15(10-12-16)17-14-18(22)21(17)13-7-5-4-6-8-19(23)24/h9-12,17H,4-8,13-14H2,1-3H3,(H,23,24)/t17-/m1/s1.
What are the key properties of 7-[(2R)-2-(4-tert-butylphenyl)-4-oxoazetidin-1-yl]heptanoic acid?
7-[(2R)-2-(4-tert-butylphenyl)-4-oxoazetidin-1-yl]heptanoic acid has a molecular weight of 331.46 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-(4-tert-butylphenyl)-4-oxoazetidin-1-yl]heptanoic acid is sourced from PubChem (CID 59207913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).