tert-butyl 3-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]-3-methylazetidine-1-carboxylate

C22H35BN2O7S — CID 154402454

IUPACtert-butyl 3-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]-3-methylazetidine-1-carboxylate
SMILESCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC1(C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H35BN2O7S/c1-19(2,3)30-18(26)25-13-22(8,14-25)24-33(27,28)17-12-15(10-11-16(17)29-9)23-31-20(4,5)21(6,7)32-23/h10-12,24H,13-14H2,1-9H3
InChIKeyAWZPHNKZMHEGMX-UHFFFAOYSA-N
MW482.41 g/mol
LogP2.28
Rot. Bonds5

About tert-butyl 3-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]-3-methylazetidine-1-carboxylate

tert-butyl 3-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]-3-methylazetidine-1-carboxylate (PubChem CID 154402454) has the molecular formula C22H35BN2O7S and a molecular weight of 482.41 g/mol. Its IUPAC name is tert-butyl 3-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]-3-methylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]-3-methylazetidine-1-carboxylate
PubChem CID154402454
Molecular FormulaC22H35BN2O7S
Molecular Weight482.41 g/mol
Exact Mass482.23
IUPAC Nametert-butyl 3-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]-3-methylazetidine-1-carboxylate
SMILESCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC1(C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H35BN2O7S/c1-19(2,3)30-18(26)25-13-22(8,14-25)24-33(27,28)17-12-15(10-11-16(17)29-9)23-31-20(4,5)21(6,7)32-23/h10-12,24H,13-14H2,1-9H3
InChIKeyAWZPHNKZMHEGMX-UHFFFAOYSA-N
XLogP2.28
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 131745068
tert-butyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153444479
tert-butyl N-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 59219171
tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 53302321
tert-butyl 4-[2-acetamido-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 140760057
tert-butyl 3-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate
CID 146017988
N-tert-butyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 131745073
tert-butyl 3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172644955
tert-butyl 4-[2-(methylcarbamoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 140760048
tert-butyl 4-[[2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidine-1-carboxylate
CID 164719700
tert-butyl 4-[2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperidine-1-carboxylate
CID 70958527
methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22171502

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]-3-methylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]-3-methylazetidine-1-carboxylate (CID 154402454) is tert-butyl 3-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]-3-methylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]-3-methylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]-3-methylazetidine-1-carboxylate is COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC1(C)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]-3-methylazetidine-1-carboxylate?
The InChIKey is AWZPHNKZMHEGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35BN2O7S/c1-19(2,3)30-18(26)25-13-22(8,14-25)24-33(27,28)17-12-15(10-11-16(17)29-9)23-31-20(4,5)21(6,7)32-23/h10-12,24H,13-14H2,1-9H3.
What are the key properties of tert-butyl 3-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]-3-methylazetidine-1-carboxylate?
tert-butyl 3-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]-3-methylazetidine-1-carboxylate has a molecular weight of 482.41 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]-3-methylazetidine-1-carboxylate is sourced from PubChem (CID 154402454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).