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

C22H34BNO4 — CID 153335198

IUPACbenzyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylate
SMILESCC1(C)OB(CCCCC2(C(=O)OCc3ccccc3)CCCN2)OC1(C)C
InChIInChI=1S/C22H34BNO4/c1-20(2)21(3,4)28-23(27-20)15-9-8-13-22(14-10-16-24-22)19(25)26-17-18-11-6-5-7-12-18/h5-7,11-12,24H,8-10,13-17H2,1-4H3
InChIKeyXRQBLVZEADJYBO-UHFFFAOYSA-N
MW387.33 g/mol
LogP4.11
Rot. Bonds8

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

benzyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylate (PubChem CID 153335198) has the molecular formula C22H34BNO4 and a molecular weight of 387.33 g/mol. Its IUPAC name is benzyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylate
PubChem CID153335198
Molecular FormulaC22H34BNO4
Molecular Weight387.33 g/mol
Exact Mass387.26
IUPAC Namebenzyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylate
SMILESCC1(C)OB(CCCCC2(C(=O)OCc3ccccc3)CCCN2)OC1(C)C
InChIInChI=1S/C22H34BNO4/c1-20(2)21(3,4)28-23(27-20)15-9-8-13-22(14-10-16-24-22)19(25)26-17-18-11-6-5-7-12-18/h5-7,11-12,24H,8-10,13-17H2,1-4H3
InChIKeyXRQBLVZEADJYBO-UHFFFAOYSA-N
XLogP4.11
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.33
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

benzyl (4R)-4-phenylmethoxy-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylate
CID 174193032
benzyl 2-[(E)-but-2-enyl]pyrrolidine-2-carboxylate
CID 139425827
2-(3-phenylmethoxypropyl)pyrrolidine-2-carboxamide
CID 173103378
ethyl 2-benzylpyrrolidine-2-carboxylate
CID 75525875
(4-bromophenyl)methyl 2-ethylpyrrolidine-2-carboxylate
CID 83071204
2-O-benzyl 1-O-tert-butyl 4-azido-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate
CID 172795903
2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate
CID 155755429
(2R)-2-(3-phenylpropyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 45026916
benzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylate
CID 163323617
benzyl N-[(2S)-2-methylpyrrolidine-2-carbonyl]carbamate
CID 141351326
1-O-benzyl 6a-O-methyl (3aS,6aS)-5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;1-O-benzyl 6a-O-methyl (3aR,6aR)-5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;1-O-benzyl 6a-O-methyl 5-benzyl-3a-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,4,6-tetrahydropyrrolo[2,3-c]pyrrole-1,6a-dicarboxylate;methyl thiohypofluorite;phosphane;phosphanylphosphane
CID 163805132
benzyl (3aR,4S,5S,6aR)-5-azido-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate
CID 155761163

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylate (CID 153335198) is benzyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylate is CC1(C)OB(CCCCC2(C(=O)OCc3ccccc3)CCCN2)OC1(C)C.
What is the InChIKey of benzyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylate?
The InChIKey is XRQBLVZEADJYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BNO4/c1-20(2)21(3,4)28-23(27-20)15-9-8-13-22(14-10-16-24-22)19(25)26-17-18-11-6-5-7-12-18/h5-7,11-12,24H,8-10,13-17H2,1-4H3.
What are the key properties of benzyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylate?
benzyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylate has a molecular weight of 387.33 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 153335198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).