7-[1-[2-[(3R,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C21H28BN3O7 — CID 151607114

IUPAC7-[1-[2-[(3R,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCN(C)C(=O)[C@@H]1C[C@H](CC(=O)N2CC(Oc3ccc4c(c3C(=O)O)OB(O)CC4)C2)CN1
InChIInChI=1S/C21H28BN3O7/c1-24(2)20(27)15-7-12(9-23-15)8-17(26)25-10-14(11-25)31-16-4-3-13-5-6-22(30)32-19(13)18(16)21(28)29/h3-4,12,14-15,23,30H,5-11H2,1-2H3,(H,28,29)/t12-,15+/m1/s1
InChIKeyQLSDUJJCPORPOU-DOMZBBRYSA-N
MW445.28 g/mol
LogP-0.15
Rot. Bonds6

About 7-[1-[2-[(3R,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

7-[1-[2-[(3R,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 151607114) has the molecular formula C21H28BN3O7 and a molecular weight of 445.28 g/mol. Its IUPAC name is 7-[1-[2-[(3R,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name7-[1-[2-[(3R,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID151607114
Molecular FormulaC21H28BN3O7
Molecular Weight445.28 g/mol
Exact Mass445.20
IUPAC Name7-[1-[2-[(3R,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCN(C)C(=O)[C@@H]1C[C@H](CC(=O)N2CC(Oc3ccc4c(c3C(=O)O)OB(O)CC4)C2)CN1
InChIInChI=1S/C21H28BN3O7/c1-24(2)20(27)15-7-12(9-23-15)8-17(26)25-10-14(11-25)31-16-4-3-13-5-6-22(30)32-19(13)18(16)21(28)29/h3-4,12,14-15,23,30H,5-11H2,1-2H3,(H,28,29)/t12-,15+/m1/s1
InChIKeyQLSDUJJCPORPOU-DOMZBBRYSA-N
XLogP-0.15
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.28
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[1-[2-[(3R,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[2-[(3R,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of 7-[1-[2-[(3R,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 151607114) is 7-[1-[2-[(3R,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for 7-[1-[2-[(3R,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for 7-[1-[2-[(3R,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CN(C)C(=O)[C@@H]1C[C@H](CC(=O)N2CC(Oc3ccc4c(c3C(=O)O)OB(O)CC4)C2)CN1.
What is the InChIKey of 7-[1-[2-[(3R,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is QLSDUJJCPORPOU-DOMZBBRYSA-N. The full InChI is InChI=1S/C21H28BN3O7/c1-24(2)20(27)15-7-12(9-23-15)8-17(26)25-10-14(11-25)31-16-4-3-13-5-6-22(30)32-19(13)18(16)21(28)29/h3-4,12,14-15,23,30H,5-11H2,1-2H3,(H,28,29)/t12-,15+/m1/s1.
What are the key properties of 7-[1-[2-[(3R,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
7-[1-[2-[(3R,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 445.28 g/mol, XLogP of -0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[2-[(3R,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 151607114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).