(2,5-dihydroxypyrrol-1-yl) [(1R,2R)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]cyclopropyl] carbonate

C19H30BNO7 — CID 123379641

IUPAC(2,5-dihydroxypyrrol-1-yl) [(1R,2R)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]cyclopropyl] carbonate
SMILESCC1(C)OB(CCCCC[C@@H]2C[C@H]2OC(=O)On2c(O)ccc2O)OC1(C)C
InChIInChI=1S/C19H30BNO7/c1-18(2)19(3,4)28-20(27-18)11-7-5-6-8-13-12-14(13)25-17(24)26-21-15(22)9-10-16(21)23/h9-10,13-14,22-23H,5-8,11-12H2,1-4H3/t13-,14-/m1/s1
InChIKeyUPNCRGWMRKNTBS-ZIAGYGMSSA-N
MW395.26 g/mol
LogP3.51
Rot. Bonds8

About (2,5-dihydroxypyrrol-1-yl) [(1R,2R)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]cyclopropyl] carbonate

(2,5-dihydroxypyrrol-1-yl) [(1R,2R)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]cyclopropyl] carbonate (PubChem CID 123379641) has the molecular formula C19H30BNO7 and a molecular weight of 395.26 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) [(1R,2R)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]cyclopropyl] carbonate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) [(1R,2R)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]cyclopropyl] carbonate
PubChem CID123379641
Molecular FormulaC19H30BNO7
Molecular Weight395.26 g/mol
Exact Mass395.21
IUPAC Name(2,5-dihydroxypyrrol-1-yl) [(1R,2R)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]cyclopropyl] carbonate
SMILESCC1(C)OB(CCCCC[C@@H]2C[C@H]2OC(=O)On2c(O)ccc2O)OC1(C)C
InChIInChI=1S/C19H30BNO7/c1-18(2)19(3,4)28-20(27-18)11-7-5-6-8-13-12-14(13)25-17(24)26-21-15(22)9-10-16(21)23/h9-10,13-14,22-23H,5-8,11-12H2,1-4H3/t13-,14-/m1/s1
InChIKeyUPNCRGWMRKNTBS-ZIAGYGMSSA-N
XLogP3.51
TPSA99.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

trans-dimethyl (3S,4S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclopentane-1,1-dicarboxylate
CID 177481584
(2,5-dihydroxypyrrol-1-yl) oxetan-3-yl carbonate
CID 123669677
tert-butyl (2S,3R)-1-(9-phenylfluoren-9-yl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]azetidine-2-carboxylate
CID 155793432
1-O-benzyl 2-O-methyl (2R,3R)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
CID 155793078
(2,5-dihydroxypyrrol-1-yl) (1R,5S)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-1-methylcyclooct-3-ene-1-carboxylate
CID 123413608
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl acetate
CID 154713057
(2,5-dihydroxypyrrol-1-yl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 91493514
methyl (3S,4R)-1-(4-fluorobenzoyl)-3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate
CID 67678651
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-2-carboxylic acid
CID 175868940
1-O-tert-butyl 2-O-methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
CID 155793219
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxamide
CID 141443811
N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide
CID 163353914

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) [(1R,2R)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]cyclopropyl] carbonate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) [(1R,2R)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]cyclopropyl] carbonate (CID 123379641) is (2,5-dihydroxypyrrol-1-yl) [(1R,2R)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]cyclopropyl] carbonate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) [(1R,2R)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]cyclopropyl] carbonate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) [(1R,2R)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]cyclopropyl] carbonate is CC1(C)OB(CCCCC[C@@H]2C[C@H]2OC(=O)On2c(O)ccc2O)OC1(C)C.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) [(1R,2R)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]cyclopropyl] carbonate?
The InChIKey is UPNCRGWMRKNTBS-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H30BNO7/c1-18(2)19(3,4)28-20(27-18)11-7-5-6-8-13-12-14(13)25-17(24)26-21-15(22)9-10-16(21)23/h9-10,13-14,22-23H,5-8,11-12H2,1-4H3/t13-,14-/m1/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) [(1R,2R)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]cyclopropyl] carbonate?
(2,5-dihydroxypyrrol-1-yl) [(1R,2R)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]cyclopropyl] carbonate has a molecular weight of 395.26 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) [(1R,2R)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]cyclopropyl] carbonate is sourced from PubChem (CID 123379641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).