9-[1-[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate;methane

C21H25BN2O8-2 — CID 160571163

About 9-[1-[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate;methane

9-[1-[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate;methane (PubChem CID 160571163) has the molecular formula C21H25BN2O8-2 and a molecular weight of 444.25 g/mol. Its IUPAC name is 9-[1-[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate;methane.

Molecular Properties

• Compound Name: 9-[1-[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate;methane
• PubChem CID: 160571163
• Molecular Formula: C21H25BN2O8-2
• Molecular Weight: 444.25 g/mol
• Exact Mass: 444.17
• IUPAC Name: 9-[1-[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate;methane
• SMILES: C.N[C@H](C(=O)N1CC(Oc2ccc3c(c2C(=O)[O-])O[B-](O)(O)CC3)C1)c1ccc(O)cc1
• InChI: InChI=1S/C20H22BN2O8.CH4/c22-17(11-1-4-13(24)5-2-11)19(25)23-9-14(10-23)30-15-6-3-12-7-8-21(28,29)31-18(12)16(15)20(26)27;/h1-6,14,17,24,28-29H,7-10,22H2,(H,26,27);1H4/q-1;/p-1/t17-;/m0./s1
• InChIKey: RAOLFIYCJIMCLR-LMOVPXPDSA-M
• XLogP: -0.46
• TPSA: 165.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.25
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[1-[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate;methane?

The IUPAC name of 9-[1-[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate;methane (CID 160571163) is 9-[1-[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate;methane.

What is the SMILES notation for 9-[1-[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate;methane?

The canonical SMILES for 9-[1-[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate;methane is C.N[C@H](C(=O)N1CC(Oc2ccc3c(c2C(=O)[O-])O[B-](O)(O)CC3)C1)c1ccc(O)cc1.

What is the InChIKey of 9-[1-[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate;methane?

The InChIKey is RAOLFIYCJIMCLR-LMOVPXPDSA-M. The full InChI is InChI=1S/C20H22BN2O8.CH4/c22-17(11-1-4-13(24)5-2-11)19(25)23-9-14(10-23)30-15-6-3-12-7-8-21(28,29)31-18(12)16(15)20(26)27;/h1-6,14,17,24,28-29H,7-10,22H2,(H,26,27);1H4/q-1;/p-1/t17-;/m0./s1.

What are the key properties of 9-[1-[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate;methane?

9-[1-[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate;methane has a molecular weight of 444.25 g/mol, XLogP of -0.46, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[1-[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate;methane is sourced from PubChem (CID 160571163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).