2-[(3R,6S)-3-[[2-(3,5-difluorophenyl)acetyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid

C14H16BF2NO5 — CID 56838209

IUPAC2-[(3R,6S)-3-[[2-(3,5-difluorophenyl)acetyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid
SMILESO=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cc(F)cc(F)c2)B(O)O1
InChIInChI=1S/C14H16BF2NO5/c16-9-3-8(4-10(17)6-9)5-13(19)18-12-2-1-11(7-14(20)21)23-15(12)22/h3-4,6,11-12,22H,1-2,5,7H2,(H,18,19)(H,20,21)/t11-,12-/m0/s1
InChIKeyMDAMZSCUMOBJCP-RYUDHWBXSA-N
MW327.09 g/mol
LogP0.67
Rot. Bonds5

About 2-[(3R,6S)-3-[[2-(3,5-difluorophenyl)acetyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid

2-[(3R,6S)-3-[[2-(3,5-difluorophenyl)acetyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid (PubChem CID 56838209) has the molecular formula C14H16BF2NO5 and a molecular weight of 327.09 g/mol. Its IUPAC name is 2-[(3R,6S)-3-[[2-(3,5-difluorophenyl)acetyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,6S)-3-[[2-(3,5-difluorophenyl)acetyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid
PubChem CID56838209
Molecular FormulaC14H16BF2NO5
Molecular Weight327.09 g/mol
Exact Mass327.11
IUPAC Name2-[(3R,6S)-3-[[2-(3,5-difluorophenyl)acetyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid
SMILESO=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cc(F)cc(F)c2)B(O)O1
InChIInChI=1S/C14H16BF2NO5/c16-9-3-8(4-10(17)6-9)5-13(19)18-12-2-1-11(7-14(20)21)23-15(12)22/h3-4,6,11-12,22H,1-2,5,7H2,(H,18,19)(H,20,21)/t11-,12-/m0/s1
InChIKeyMDAMZSCUMOBJCP-RYUDHWBXSA-N
XLogP0.67
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.09
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-[(3R,6S)-3-[[2-(3,5-difluorophenyl)acetyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid?
The IUPAC name of 2-[(3R,6S)-3-[[2-(3,5-difluorophenyl)acetyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid (CID 56838209) is 2-[(3R,6S)-3-[[2-(3,5-difluorophenyl)acetyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid.
What is the SMILES notation for 2-[(3R,6S)-3-[[2-(3,5-difluorophenyl)acetyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid?
The canonical SMILES for 2-[(3R,6S)-3-[[2-(3,5-difluorophenyl)acetyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid is O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cc(F)cc(F)c2)B(O)O1.
What is the InChIKey of 2-[(3R,6S)-3-[[2-(3,5-difluorophenyl)acetyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid?
The InChIKey is MDAMZSCUMOBJCP-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H16BF2NO5/c16-9-3-8(4-10(17)6-9)5-13(19)18-12-2-1-11(7-14(20)21)23-15(12)22/h3-4,6,11-12,22H,1-2,5,7H2,(H,18,19)(H,20,21)/t11-,12-/m0/s1.
What are the key properties of 2-[(3R,6S)-3-[[2-(3,5-difluorophenyl)acetyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid?
2-[(3R,6S)-3-[[2-(3,5-difluorophenyl)acetyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid has a molecular weight of 327.09 g/mol, XLogP of 0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6S)-3-[[2-(3,5-difluorophenyl)acetyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid is sourced from PubChem (CID 56838209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).