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

C17H26BNO3S — CID 166093270

IUPAC(3R)-3-methylsulfinyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
SMILESCS(=O)[C@@H]1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1
InChIInChI=1S/C17H26BNO3S/c1-16(2)17(3,4)22-18(21-16)13-6-8-14(9-7-13)19-11-10-15(12-19)23(5)20/h6-9,15H,10-12H2,1-5H3/t15-,23?/m1/s1
InChIKeySQNUTMGTICZWKJ-NKTHEXPSSA-N
MW335.28 g/mol
LogP1.94
Rot. Bonds3

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

(3R)-3-methylsulfinyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine (PubChem CID 166093270) has the molecular formula C17H26BNO3S and a molecular weight of 335.28 g/mol. Its IUPAC name is (3R)-3-methylsulfinyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine.

Molecular Properties

Compound Name(3R)-3-methylsulfinyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
PubChem CID166093270
Molecular FormulaC17H26BNO3S
Molecular Weight335.28 g/mol
Exact Mass335.17
IUPAC Name(3R)-3-methylsulfinyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
SMILESCS(=O)[C@@H]1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1
InChIInChI=1S/C17H26BNO3S/c1-16(2)17(3,4)22-18(21-16)13-6-8-14(9-7-13)19-11-10-15(12-19)23(5)20/h6-9,15H,10-12H2,1-5H3/t15-,23?/m1/s1
InChIKeySQNUTMGTICZWKJ-NKTHEXPSSA-N
XLogP1.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
CID 89449024
methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylate
CID 78057872
ethane;4-methoxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 144637519
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 2795361
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 4961250
N-methyl-N-[[(3R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]methyl]methanesulfonamide
CID 171059521
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-one
CID 86710933
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;hydrochloride
CID 75176021
(2S)-1-methyl-2-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
CID 166092940
tert-butyl-dimethyl-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]oxysilane
CID 163388633
4,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
CID 153225436
N,N-dimethyl-1-[(2S)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-2-yl]methanamine
CID 172543618

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methylsulfinyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine?
The IUPAC name of (3R)-3-methylsulfinyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine (CID 166093270) is (3R)-3-methylsulfinyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine.
What is the SMILES notation for (3R)-3-methylsulfinyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine?
The canonical SMILES for (3R)-3-methylsulfinyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine is CS(=O)[C@@H]1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1.
What is the InChIKey of (3R)-3-methylsulfinyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine?
The InChIKey is SQNUTMGTICZWKJ-NKTHEXPSSA-N. The full InChI is InChI=1S/C17H26BNO3S/c1-16(2)17(3,4)22-18(21-16)13-6-8-14(9-7-13)19-11-10-15(12-19)23(5)20/h6-9,15H,10-12H2,1-5H3/t15-,23?/m1/s1.
What are the key properties of (3R)-3-methylsulfinyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine?
(3R)-3-methylsulfinyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine has a molecular weight of 335.28 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methylsulfinyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine is sourced from PubChem (CID 166093270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).