(Z)-7-[(2R)-2-[4-(1-hydroxy-2,2-dimethylpropyl)phenyl]-4-oxoazetidin-1-yl]hept-5-enoic acid

C21H29NO4 — CID 11954394

IUPAC(Z)-7-[(2R)-2-[4-(1-hydroxy-2,2-dimethylpropyl)phenyl]-4-oxoazetidin-1-yl]hept-5-enoic acid
SMILESCC(C)(C)C(O)c1ccc([C@H]2CC(=O)N2C/C=C\CCCC(=O)O)cc1
InChIInChI=1S/C21H29NO4/c1-21(2,3)20(26)16-11-9-15(10-12-16)17-14-18(23)22(17)13-7-5-4-6-8-19(24)25/h5,7,9-12,17,20,26H,4,6,8,13-14H2,1-3H3,(H,24,25)/b7-5-/t17-,20?/m1/s1
InChIKeyUVMVFESPQTVCLC-WGOBGHSPSA-N
MW359.47 g/mol
LogP3.85
Rot. Bonds8

About (Z)-7-[(2R)-2-[4-(1-hydroxy-2,2-dimethylpropyl)phenyl]-4-oxoazetidin-1-yl]hept-5-enoic acid

(Z)-7-[(2R)-2-[4-(1-hydroxy-2,2-dimethylpropyl)phenyl]-4-oxoazetidin-1-yl]hept-5-enoic acid (PubChem CID 11954394) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is (Z)-7-[(2R)-2-[4-(1-hydroxy-2,2-dimethylpropyl)phenyl]-4-oxoazetidin-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(2R)-2-[4-(1-hydroxy-2,2-dimethylpropyl)phenyl]-4-oxoazetidin-1-yl]hept-5-enoic acid
PubChem CID11954394
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name(Z)-7-[(2R)-2-[4-(1-hydroxy-2,2-dimethylpropyl)phenyl]-4-oxoazetidin-1-yl]hept-5-enoic acid
SMILESCC(C)(C)C(O)c1ccc([C@H]2CC(=O)N2C/C=C\CCCC(=O)O)cc1
InChIInChI=1S/C21H29NO4/c1-21(2,3)20(26)16-11-9-15(10-12-16)17-14-18(23)22(17)13-7-5-4-6-8-19(24)25/h5,7,9-12,17,20,26H,4,6,8,13-14H2,1-3H3,(H,24,25)/b7-5-/t17-,20?/m1/s1
InChIKeyUVMVFESPQTVCLC-WGOBGHSPSA-N
XLogP3.85
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(2R)-2-[4-(1-hydroxy-2,2-dimethylpropyl)phenyl]-4-oxoazetidin-1-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(2R)-2-[4-(1-hydroxy-2,2-dimethylpropyl)phenyl]-4-oxoazetidin-1-yl]hept-5-enoic acid (CID 11954394) is (Z)-7-[(2R)-2-[4-(1-hydroxy-2,2-dimethylpropyl)phenyl]-4-oxoazetidin-1-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(2R)-2-[4-(1-hydroxy-2,2-dimethylpropyl)phenyl]-4-oxoazetidin-1-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(2R)-2-[4-(1-hydroxy-2,2-dimethylpropyl)phenyl]-4-oxoazetidin-1-yl]hept-5-enoic acid is CC(C)(C)C(O)c1ccc([C@H]2CC(=O)N2C/C=C\CCCC(=O)O)cc1.
What is the InChIKey of (Z)-7-[(2R)-2-[4-(1-hydroxy-2,2-dimethylpropyl)phenyl]-4-oxoazetidin-1-yl]hept-5-enoic acid?
The InChIKey is UVMVFESPQTVCLC-WGOBGHSPSA-N. The full InChI is InChI=1S/C21H29NO4/c1-21(2,3)20(26)16-11-9-15(10-12-16)17-14-18(23)22(17)13-7-5-4-6-8-19(24)25/h5,7,9-12,17,20,26H,4,6,8,13-14H2,1-3H3,(H,24,25)/b7-5-/t17-,20?/m1/s1.
What are the key properties of (Z)-7-[(2R)-2-[4-(1-hydroxy-2,2-dimethylpropyl)phenyl]-4-oxoazetidin-1-yl]hept-5-enoic acid?
(Z)-7-[(2R)-2-[4-(1-hydroxy-2,2-dimethylpropyl)phenyl]-4-oxoazetidin-1-yl]hept-5-enoic acid has a molecular weight of 359.47 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(2R)-2-[4-(1-hydroxy-2,2-dimethylpropyl)phenyl]-4-oxoazetidin-1-yl]hept-5-enoic acid is sourced from PubChem (CID 11954394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).