methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylate

C18H26BNO4 — CID 78057872

IUPACmethyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1
InChIInChI=1S/C18H26BNO4/c1-17(2)18(3,4)24-19(23-17)14-6-8-15(9-7-14)20-11-10-13(12-20)16(21)22-5/h6-9,13H,10-12H2,1-5H3
InChIKeyMSKCSBRKMNJUDV-UHFFFAOYSA-N
MW331.22 g/mol
LogP1.99
Rot. Bonds3

About methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylate

methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylate (PubChem CID 78057872) has the molecular formula C18H26BNO4 and a molecular weight of 331.22 g/mol. Its IUPAC name is methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylate
PubChem CID78057872
Molecular FormulaC18H26BNO4
Molecular Weight331.22 g/mol
Exact Mass331.20
IUPAC Namemethyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1
InChIInChI=1S/C18H26BNO4/c1-17(2)18(3,4)24-19(23-17)14-6-8-15(9-7-14)20-11-10-13(12-20)16(21)22-5/h6-9,13H,10-12H2,1-5H3
InChIKeyMSKCSBRKMNJUDV-UHFFFAOYSA-N
XLogP1.99
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylate
CID 59354441
(3R)-3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
CID 89449024
methyl 1-(4-bromophenyl)pyrrolidine-3-carboxylate
CID 83981693
(3R)-3-methylsulfinyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
CID 166093270
ethane;4-methoxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 144637519
methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidine-3-carboxylate
CID 129319352
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 4961250
methyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 83981204
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;hydrochloride
CID 75176021
methyl 1-(4-methoxyphenyl)piperidine-3-carboxylate
CID 117028088
(3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylic acid
CID 99774931
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 2795361

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylate (CID 78057872) is methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1.
What is the InChIKey of methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylate?
The InChIKey is MSKCSBRKMNJUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BNO4/c1-17(2)18(3,4)24-19(23-17)14-6-8-15(9-7-14)20-11-10-13(12-20)16(21)22-5/h6-9,13H,10-12H2,1-5H3.
What are the key properties of methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylate?
methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylate has a molecular weight of 331.22 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 78057872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).