7-[1-[(2S)-2,5-dimethyl-4-oxohexanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C20H26BNO7 — CID 158210108

IUPAC7-[1-[(2S)-2,5-dimethyl-4-oxohexanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCC(C)C(=O)C[C@H](C)C(=O)N1CC(Oc2ccc3c(c2C(=O)O)OB(O)CC3)C1
InChIInChI=1S/C20H26BNO7/c1-11(2)15(23)8-12(3)19(24)22-9-14(10-22)28-16-5-4-13-6-7-21(27)29-18(13)17(16)20(25)26/h4-5,11-12,14,27H,6-10H2,1-3H3,(H,25,26)/t12-/m0/s1
InChIKeyGBYVQYFEAYWTAR-LBPRGKRZSA-N
MW403.24 g/mol
LogP1.64
Rot. Bonds7

About 7-[1-[(2S)-2,5-dimethyl-4-oxohexanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

7-[1-[(2S)-2,5-dimethyl-4-oxohexanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 158210108) has the molecular formula C20H26BNO7 and a molecular weight of 403.24 g/mol. Its IUPAC name is 7-[1-[(2S)-2,5-dimethyl-4-oxohexanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name7-[1-[(2S)-2,5-dimethyl-4-oxohexanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID158210108
Molecular FormulaC20H26BNO7
Molecular Weight403.24 g/mol
Exact Mass403.18
IUPAC Name7-[1-[(2S)-2,5-dimethyl-4-oxohexanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCC(C)C(=O)C[C@H](C)C(=O)N1CC(Oc2ccc3c(c2C(=O)O)OB(O)CC3)C1
InChIInChI=1S/C20H26BNO7/c1-11(2)15(23)8-12(3)19(24)22-9-14(10-22)28-16-5-4-13-6-7-21(27)29-18(13)17(16)20(25)26/h4-5,11-12,14,27H,6-10H2,1-3H3,(H,25,26)/t12-/m0/s1
InChIKeyGBYVQYFEAYWTAR-LBPRGKRZSA-N
XLogP1.64
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.24
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[(2S)-2,5-dimethyl-4-oxohexanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of 7-[1-[(2S)-2,5-dimethyl-4-oxohexanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 158210108) is 7-[1-[(2S)-2,5-dimethyl-4-oxohexanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for 7-[1-[(2S)-2,5-dimethyl-4-oxohexanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for 7-[1-[(2S)-2,5-dimethyl-4-oxohexanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CC(C)C(=O)C[C@H](C)C(=O)N1CC(Oc2ccc3c(c2C(=O)O)OB(O)CC3)C1.
What is the InChIKey of 7-[1-[(2S)-2,5-dimethyl-4-oxohexanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is GBYVQYFEAYWTAR-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H26BNO7/c1-11(2)15(23)8-12(3)19(24)22-9-14(10-22)28-16-5-4-13-6-7-21(27)29-18(13)17(16)20(25)26/h4-5,11-12,14,27H,6-10H2,1-3H3,(H,25,26)/t12-/m0/s1.
What are the key properties of 7-[1-[(2S)-2,5-dimethyl-4-oxohexanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
7-[1-[(2S)-2,5-dimethyl-4-oxohexanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 403.24 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[(2S)-2,5-dimethyl-4-oxohexanoyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 158210108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).