7-[(2R)-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-4-oxoazetidin-1-yl]heptanoic acid

C19H25NO4 — CID 11963068

IUPAC7-[(2R)-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-4-oxoazetidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)C[C@@H]1c1ccc2c(c1)CCC2O
InChIInChI=1S/C19H25NO4/c21-17-9-7-13-11-14(6-8-15(13)17)16-12-18(22)20(16)10-4-2-1-3-5-19(23)24/h6,8,11,16-17,21H,1-5,7,9-10,12H2,(H,23,24)/t16-,17?/m1/s1
InChIKeyVFWNDEXKCCGQRD-TZHYSIJRSA-N
MW331.41 g/mol
LogP2.97
Rot. Bonds8

About 7-[(2R)-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-4-oxoazetidin-1-yl]heptanoic acid

7-[(2R)-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-4-oxoazetidin-1-yl]heptanoic acid (PubChem CID 11963068) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 7-[(2R)-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-4-oxoazetidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-4-oxoazetidin-1-yl]heptanoic acid
PubChem CID11963068
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name7-[(2R)-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-4-oxoazetidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)C[C@@H]1c1ccc2c(c1)CCC2O
InChIInChI=1S/C19H25NO4/c21-17-9-7-13-11-14(6-8-15(13)17)16-12-18(22)20(16)10-4-2-1-3-5-19(23)24/h6,8,11,16-17,21H,1-5,7,9-10,12H2,(H,23,24)/t16-,17?/m1/s1
InChIKeyVFWNDEXKCCGQRD-TZHYSIJRSA-N
XLogP2.97
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.97
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-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-4-oxoazetidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2R)-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-4-oxoazetidin-1-yl]heptanoic acid (CID 11963068) is 7-[(2R)-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-4-oxoazetidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(2R)-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-4-oxoazetidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2R)-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-4-oxoazetidin-1-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)C[C@@H]1c1ccc2c(c1)CCC2O.
What is the InChIKey of 7-[(2R)-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-4-oxoazetidin-1-yl]heptanoic acid?
The InChIKey is VFWNDEXKCCGQRD-TZHYSIJRSA-N. The full InChI is InChI=1S/C19H25NO4/c21-17-9-7-13-11-14(6-8-15(13)17)16-12-18(22)20(16)10-4-2-1-3-5-19(23)24/h6,8,11,16-17,21H,1-5,7,9-10,12H2,(H,23,24)/t16-,17?/m1/s1.
What are the key properties of 7-[(2R)-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-4-oxoazetidin-1-yl]heptanoic acid?
7-[(2R)-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-4-oxoazetidin-1-yl]heptanoic acid has a molecular weight of 331.41 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-4-oxoazetidin-1-yl]heptanoic acid is sourced from PubChem (CID 11963068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).