tert-butyl 2-[[2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate

C22H34BNO5 — CID 57374678

IUPACtert-butyl 2-[[2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC1CC(C)(C)OB(c2ccccc2OCC2CCCN2C(=O)OC(C)(C)C)O1
InChIInChI=1S/C22H34BNO5/c1-16-14-22(5,6)29-23(28-16)18-11-7-8-12-19(18)26-15-17-10-9-13-24(17)20(25)27-21(2,3)4/h7-8,11-12,16-17H,9-10,13-15H2,1-6H3
InChIKeyHTBSSDBZMDKZMX-UHFFFAOYSA-N
MW403.33 g/mol
LogP3.76
Rot. Bonds4

About tert-butyl 2-[[2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 57374678) has the molecular formula C22H34BNO5 and a molecular weight of 403.33 g/mol. Its IUPAC name is tert-butyl 2-[[2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate
PubChem CID57374678
Molecular FormulaC22H34BNO5
Molecular Weight403.33 g/mol
Exact Mass403.25
IUPAC Nametert-butyl 2-[[2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC1CC(C)(C)OB(c2ccccc2OCC2CCCN2C(=O)OC(C)(C)C)O1
InChIInChI=1S/C22H34BNO5/c1-16-14-22(5,6)29-23(28-16)18-11-7-8-12-19(18)26-15-17-10-9-13-24(17)20(25)27-21(2,3)4/h7-8,11-12,16-17H,9-10,13-15H2,1-6H3
InChIKeyHTBSSDBZMDKZMX-UHFFFAOYSA-N
XLogP3.76
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 53.76
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

tert-butyl (2R)-2-[[3-[(6R)-4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 99866561
tert-butyl 3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 53413840
tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 69003420
tert-butyl (2R)-2-[(2-carbamoyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 66961823
tert-butyl (2R)-2-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 140929453
tert-butyl (2R)-2-[(6-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 54565827
tert-butyl 2-[[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 53413832
tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate
CID 123562666
tert-butyl (2R)-2-[(6-bromo-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 86329405
tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 68999596
4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]benzene-1,3-dicarboxylic acid
CID 69334242
tert-butyl 2-[[4-(4-phenylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001108

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate (CID 57374678) is tert-butyl 2-[[2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate is CC1CC(C)(C)OB(c2ccccc2OCC2CCCN2C(=O)OC(C)(C)C)O1.
What is the InChIKey of tert-butyl 2-[[2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The InChIKey is HTBSSDBZMDKZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BNO5/c1-16-14-22(5,6)29-23(28-16)18-11-7-8-12-19(18)26-15-17-10-9-13-24(17)20(25)27-21(2,3)4/h7-8,11-12,16-17H,9-10,13-15H2,1-6H3.
What are the key properties of tert-butyl 2-[[2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 403.33 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57374678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).