3-[(1R,2S)-2-boronocyclopropyl]-6-[1-[(2S,4R)-4-deuteriooxypyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxybenzoic acid

C18H23BN2O8 — CID 156730280

IUPAC3-[(1R,2S)-2-boronocyclopropyl]-6-[1-[(2S,4R)-4-deuteriooxypyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxybenzoic acid
SMILES[2H]O[C@H]1CN[C@H](C(=O)N2CC(Oc3ccc([C@@H]4C[C@@H]4B(O)O)c(O)c3C(=O)O)C2)C1
InChIInChI=1S/C18H23BN2O8/c22-8-3-13(20-5-8)17(24)21-6-9(7-21)29-14-2-1-10(11-4-12(11)19(27)28)16(23)15(14)18(25)26/h1-2,8-9,11-13,20,22-23,27-28H,3-7H2,(H,25,26)/t8-,11+,12+,13+/m1/s1/i22D
InChIKeyDOOPBFXXKHJFQB-QZCXVSQTSA-N
MW407.21 g/mol
LogP-1.27
Rot. Bonds7

About 3-[(1R,2S)-2-boronocyclopropyl]-6-[1-[(2S,4R)-4-deuteriooxypyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxybenzoic acid

3-[(1R,2S)-2-boronocyclopropyl]-6-[1-[(2S,4R)-4-deuteriooxypyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxybenzoic acid (PubChem CID 156730280) has the molecular formula C18H23BN2O8 and a molecular weight of 407.21 g/mol. Its IUPAC name is 3-[(1R,2S)-2-boronocyclopropyl]-6-[1-[(2S,4R)-4-deuteriooxypyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(1R,2S)-2-boronocyclopropyl]-6-[1-[(2S,4R)-4-deuteriooxypyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxybenzoic acid
PubChem CID156730280
Molecular FormulaC18H23BN2O8
Molecular Weight407.21 g/mol
Exact Mass407.16
IUPAC Name3-[(1R,2S)-2-boronocyclopropyl]-6-[1-[(2S,4R)-4-deuteriooxypyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxybenzoic acid
SMILES[2H]O[C@H]1CN[C@H](C(=O)N2CC(Oc3ccc([C@@H]4C[C@@H]4B(O)O)c(O)c3C(=O)O)C2)C1
InChIInChI=1S/C18H23BN2O8/c22-8-3-13(20-5-8)17(24)21-6-9(7-21)29-14-2-1-10(11-4-12(11)19(27)28)16(23)15(14)18(25)26/h1-2,8-9,11-13,20,22-23,27-28H,3-7H2,(H,25,26)/t8-,11+,12+,13+/m1/s1/i22D
InChIKeyDOOPBFXXKHJFQB-QZCXVSQTSA-N
XLogP-1.27
TPSA159.79 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.21
LogP ≤ 5-1.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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 3-[(1R,2S)-2-boronocyclopropyl]-6-[1-[(2S,4R)-4-deuteriooxypyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxybenzoic acid?
The IUPAC name of 3-[(1R,2S)-2-boronocyclopropyl]-6-[1-[(2S,4R)-4-deuteriooxypyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxybenzoic acid (CID 156730280) is 3-[(1R,2S)-2-boronocyclopropyl]-6-[1-[(2S,4R)-4-deuteriooxypyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[(1R,2S)-2-boronocyclopropyl]-6-[1-[(2S,4R)-4-deuteriooxypyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxybenzoic acid?
The canonical SMILES for 3-[(1R,2S)-2-boronocyclopropyl]-6-[1-[(2S,4R)-4-deuteriooxypyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxybenzoic acid is [2H]O[C@H]1CN[C@H](C(=O)N2CC(Oc3ccc([C@@H]4C[C@@H]4B(O)O)c(O)c3C(=O)O)C2)C1.
What is the InChIKey of 3-[(1R,2S)-2-boronocyclopropyl]-6-[1-[(2S,4R)-4-deuteriooxypyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxybenzoic acid?
The InChIKey is DOOPBFXXKHJFQB-QZCXVSQTSA-N. The full InChI is InChI=1S/C18H23BN2O8/c22-8-3-13(20-5-8)17(24)21-6-9(7-21)29-14-2-1-10(11-4-12(11)19(27)28)16(23)15(14)18(25)26/h1-2,8-9,11-13,20,22-23,27-28H,3-7H2,(H,25,26)/t8-,11+,12+,13+/m1/s1/i22D.
What are the key properties of 3-[(1R,2S)-2-boronocyclopropyl]-6-[1-[(2S,4R)-4-deuteriooxypyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxybenzoic acid?
3-[(1R,2S)-2-boronocyclopropyl]-6-[1-[(2S,4R)-4-deuteriooxypyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxybenzoic acid has a molecular weight of 407.21 g/mol, XLogP of -1.27, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S)-2-boronocyclopropyl]-6-[1-[(2S,4R)-4-deuteriooxypyrrolidine-2-carbonyl]azetidin-3-yl]oxy-2-hydroxybenzoic acid is sourced from PubChem (CID 156730280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).