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

C18H28BNO2 — CID 99773652

IUPAC(2R)-2-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
SMILESC[C@@H]1CCCN1Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C18H28BNO2/c1-14-7-6-12-20(14)13-15-8-10-16(11-9-15)19-21-17(2,3)18(4,5)22-19/h8-11,14H,6-7,12-13H2,1-5H3/t14-/m1/s1
InChIKeyTZAKEDJGYFUVMY-CQSZACIVSA-N
MW301.24 g/mol
LogP2.97
Rot. Bonds3

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

(2R)-2-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine (PubChem CID 99773652) has the molecular formula C18H28BNO2 and a molecular weight of 301.24 g/mol. Its IUPAC name is (2R)-2-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine.

Molecular Properties

Compound Name(2R)-2-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
PubChem CID99773652
Molecular FormulaC18H28BNO2
Molecular Weight301.24 g/mol
Exact Mass301.22
IUPAC Name(2R)-2-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
SMILESC[C@@H]1CCCN1Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C18H28BNO2/c1-14-7-6-12-20(14)13-15-8-10-16(11-9-15)19-21-17(2,3)18(4,5)22-19/h8-11,14H,6-7,12-13H2,1-5H3/t14-/m1/s1
InChIKeyTZAKEDJGYFUVMY-CQSZACIVSA-N
XLogP2.97
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-ethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 99773653
1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
CID 68594445
2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 112741618
1-[(4-iodophenyl)methyl]-2-methylpiperidine
CID 65477935
2-[4-(chloromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46739086
4-[[(2R)-2-methylpiperidin-1-yl]methyl]benzenethiol
CID 97294059
3,3-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
CID 68571995
4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,4-thiazinane 1-oxide
CID 144848834
2-methyl-N-[2-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]ethyl]propan-2-amine
CID 105346400
ethane;1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]piperazine
CID 177033786
1-[(3,5-dichlorophenyl)methyl]-2-methylpyrrolidine
CID 23566973
1-(oxan-4-ylmethyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazolidin-2-one
CID 164578962

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine?
The IUPAC name of (2R)-2-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine (CID 99773652) is (2R)-2-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine.
What is the SMILES notation for (2R)-2-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine?
The canonical SMILES for (2R)-2-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine is C[C@@H]1CCCN1Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of (2R)-2-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine?
The InChIKey is TZAKEDJGYFUVMY-CQSZACIVSA-N. The full InChI is InChI=1S/C18H28BNO2/c1-14-7-6-12-20(14)13-15-8-10-16(11-9-15)19-21-17(2,3)18(4,5)22-19/h8-11,14H,6-7,12-13H2,1-5H3/t14-/m1/s1.
What are the key properties of (2R)-2-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine?
(2R)-2-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine has a molecular weight of 301.24 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine is sourced from PubChem (CID 99773652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).