tert-butyl 2-[[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate

C21H32BNO5 — CID 53413832

IUPACtert-butyl 2-[[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC1(C)COB(c2cccc(OCC3CCCN3C(=O)OC(C)(C)C)c2)OC1
InChIInChI=1S/C21H32BNO5/c1-20(2,3)28-19(24)23-11-7-9-17(23)13-25-18-10-6-8-16(12-18)22-26-14-21(4,5)15-27-22/h6,8,10,12,17H,7,9,11,13-15H2,1-5H3
InChIKeySAHBPKQYTMLZDR-UHFFFAOYSA-N
MW389.30 g/mol
LogP3.23
Rot. Bonds4

About tert-butyl 2-[[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 53413832) has the molecular formula C21H32BNO5 and a molecular weight of 389.30 g/mol. Its IUPAC name is tert-butyl 2-[[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate
PubChem CID53413832
Molecular FormulaC21H32BNO5
Molecular Weight389.30 g/mol
Exact Mass389.24
IUPAC Nametert-butyl 2-[[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC1(C)COB(c2cccc(OCC3CCCN3C(=O)OC(C)(C)C)c2)OC1
InChIInChI=1S/C21H32BNO5/c1-20(2,3)28-19(24)23-11-7-9-17(23)13-25-18-10-6-8-16(12-18)22-26-14-21(4,5)15-27-22/h6,8,10,12,17H,7,9,11,13-15H2,1-5H3
InChIKeySAHBPKQYTMLZDR-UHFFFAOYSA-N
XLogP3.23
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 53.23
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 (3S)-3-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]piperidine-1-carboxylate
CID 99866452
tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 69003420
tert-butyl 2-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 23081208
tert-butyl 2-[[4-(4-methylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 68999157
tert-butyl 2-(phenoxymethyl)azetidine-1-carboxylate
CID 57454928
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 (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 68999596
tert-butyl 2-[[4-(4-phenylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001108
tert-butyl (2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 44819169
tert-butyl (2R)-2-[(5-bromo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 15480236
tert-butyl 2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001590

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate (CID 53413832) is tert-butyl 2-[[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate is CC1(C)COB(c2cccc(OCC3CCCN3C(=O)OC(C)(C)C)c2)OC1.
What is the InChIKey of tert-butyl 2-[[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The InChIKey is SAHBPKQYTMLZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BNO5/c1-20(2,3)28-19(24)23-11-7-9-17(23)13-25-18-10-6-8-16(12-18)22-26-14-21(4,5)15-27-22/h6,8,10,12,17H,7,9,11,13-15H2,1-5H3.
What are the key properties of tert-butyl 2-[[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 389.30 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 53413832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).