1-(2-chloroethyl)pyrrolidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine

C36H57B2ClN2O6 — CID 159754796

IUPAC1-(2-chloroethyl)pyrrolidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine
SMILESCC1(C)OB(c2ccc(O)cc2)OC1(C)C.CC1(C)OB(c2ccc(OCCN3CCCC3)cc2)OC1(C)C.ClCCN1CCCC1
InChIInChI=1S/C18H28BNO3.C12H17BO3.C6H12ClN/c1-17(2)18(3,4)23-19(22-17)15-7-9-16(10-8-15)21-14-13-20-11-5-6-12-20;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;7-3-6-8-4-1-2-5-8/h7-10H,5-6,11-14H2,1-4H3;5-8,14H,1-4H3;1-6H2
InChIKeyNECSFSZBYHLNOM-UHFFFAOYSA-N
MW670.94 g/mol
LogP5.47
Rot. Bonds8

About 1-(2-chloroethyl)pyrrolidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine

1-(2-chloroethyl)pyrrolidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine (PubChem CID 159754796) has the molecular formula C36H57B2ClN2O6 and a molecular weight of 670.94 g/mol. Its IUPAC name is 1-(2-chloroethyl)pyrrolidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-(2-chloroethyl)pyrrolidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine
PubChem CID159754796
Molecular FormulaC36H57B2ClN2O6
Molecular Weight670.94 g/mol
Exact Mass670.41
IUPAC Name1-(2-chloroethyl)pyrrolidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine
SMILESCC1(C)OB(c2ccc(O)cc2)OC1(C)C.CC1(C)OB(c2ccc(OCCN3CCCC3)cc2)OC1(C)C.ClCCN1CCCC1
InChIInChI=1S/C18H28BNO3.C12H17BO3.C6H12ClN/c1-17(2)18(3,4)23-19(22-17)15-7-9-16(10-8-15)21-14-13-20-11-5-6-12-20;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;7-3-6-8-4-1-2-5-8/h7-10H,5-6,11-14H2,1-4H3;5-8,14H,1-4H3;1-6H2
InChIKeyNECSFSZBYHLNOM-UHFFFAOYSA-N
XLogP5.47
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.94
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

sodium;4-aminophenol;1-(2-chloroethyl)piperidine;deuterio(fluoro)methane;4-(2-piperidin-1-ylethoxy)aniline;hydroxide;hydrochloride
CID 158836121
1-[2-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine
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1-(2-chloroethyl)-4-(2-phenoxyethyl)-1,4-diazepane
CID 63387533
1-[2-(4-bromo-2-fluorophenoxy)ethyl]piperidine;1-[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperidine
CID 157309197
1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine
CID 803619
4-[N-hexyl-4-(2-pyrrolidin-1-ylethoxy)anilino]phenol
CID 118727021
4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane
CID 130161708
1-[2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazine
CID 171791427
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
2-[4-[(4-chlorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134686812
2-tert-butyl-4-[2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethyl]piperazine-1-carboxylic acid
CID 172696861
4-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]benzene-1,3-diol
CID 173275765

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)pyrrolidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine?
The IUPAC name of 1-(2-chloroethyl)pyrrolidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine (CID 159754796) is 1-(2-chloroethyl)pyrrolidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine.
What is the SMILES notation for 1-(2-chloroethyl)pyrrolidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine?
The canonical SMILES for 1-(2-chloroethyl)pyrrolidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine is CC1(C)OB(c2ccc(O)cc2)OC1(C)C.CC1(C)OB(c2ccc(OCCN3CCCC3)cc2)OC1(C)C.ClCCN1CCCC1.
What is the InChIKey of 1-(2-chloroethyl)pyrrolidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine?
The InChIKey is NECSFSZBYHLNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BNO3.C12H17BO3.C6H12ClN/c1-17(2)18(3,4)23-19(22-17)15-7-9-16(10-8-15)21-14-13-20-11-5-6-12-20;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;7-3-6-8-4-1-2-5-8/h7-10H,5-6,11-14H2,1-4H3;5-8,14H,1-4H3;1-6H2.
What are the key properties of 1-(2-chloroethyl)pyrrolidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine?
1-(2-chloroethyl)pyrrolidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine has a molecular weight of 670.94 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)pyrrolidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine is sourced from PubChem (CID 159754796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).