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

C17H27BN2O4S — CID 165180656

IUPAC1-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyrrolidin-3-amine
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(S(=O)(=O)N2CCC(N)C2)c1
InChIInChI=1S/C17H27BN2O4S/c1-12-8-13(18-23-16(2,3)17(4,5)24-18)10-15(9-12)25(21,22)20-7-6-14(19)11-20/h8-10,14H,6-7,11,19H2,1-5H3
InChIKeyQZOXMFGRCMNCFQ-UHFFFAOYSA-N
MW366.29 g/mol
LogP1.02
Rot. Bonds3

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

1-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyrrolidin-3-amine (PubChem CID 165180656) has the molecular formula C17H27BN2O4S and a molecular weight of 366.29 g/mol. Its IUPAC name is 1-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyrrolidin-3-amine
PubChem CID165180656
Molecular FormulaC17H27BN2O4S
Molecular Weight366.29 g/mol
Exact Mass366.18
IUPAC Name1-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyrrolidin-3-amine
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(S(=O)(=O)N2CCC(N)C2)c1
InChIInChI=1S/C17H27BN2O4S/c1-12-8-13(18-23-16(2,3)17(4,5)24-18)10-15(9-12)25(21,22)20-7-6-14(19)11-20/h8-10,14H,6-7,11,19H2,1-5H3
InChIKeyQZOXMFGRCMNCFQ-UHFFFAOYSA-N
XLogP1.02
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.29
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperidin-3-amine
CID 165180642
(3R)-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-amine
CID 119962853
tert-butyl (2R)-2-methyl-4-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate
CID 165180604
tert-butyl (2S)-2-methyl-4-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate
CID 165180601
1-(3-methylphenyl)sulfonylpyrrolidin-3-amine
CID 62069516
(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962425
(3R)-1-(3,4,5-trifluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962846
3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylazetidine
CID 90391432
N-tert-butyl-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 75486808
1-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-amine
CID 140776998
4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonyl]morpholine
CID 59353593
1-(4-fluorophenyl)sulfonylpyrrolidin-3-amine
CID 62067673

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyrrolidin-3-amine?
The IUPAC name of 1-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyrrolidin-3-amine (CID 165180656) is 1-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyrrolidin-3-amine.
What is the SMILES notation for 1-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyrrolidin-3-amine?
The canonical SMILES for 1-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyrrolidin-3-amine is Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(S(=O)(=O)N2CCC(N)C2)c1.
What is the InChIKey of 1-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyrrolidin-3-amine?
The InChIKey is QZOXMFGRCMNCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BN2O4S/c1-12-8-13(18-23-16(2,3)17(4,5)24-18)10-15(9-12)25(21,22)20-7-6-14(19)11-20/h8-10,14H,6-7,11,19H2,1-5H3.
What are the key properties of 1-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyrrolidin-3-amine?
1-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyrrolidin-3-amine has a molecular weight of 366.29 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 165180656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).