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

C23H37BN2O7S — CID 131745068

IUPACtert-butyl 4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1S(=O)(=O)NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H37BN2O7S/c1-21(2,3)31-20(27)26-13-11-17(12-14-26)25-34(28,29)19-10-9-16(15-18(19)30-8)24-32-22(4,5)23(6,7)33-24/h9-10,15,17,25H,11-14H2,1-8H3
InChIKeyWHWJYOLNCMUEIZ-UHFFFAOYSA-N
MW496.44 g/mol
LogP2.67
Rot. Bonds5

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

tert-butyl 4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 131745068) has the molecular formula C23H37BN2O7S and a molecular weight of 496.44 g/mol. Its IUPAC name is tert-butyl 4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]piperidine-1-carboxylate
PubChem CID131745068
Molecular FormulaC23H37BN2O7S
Molecular Weight496.44 g/mol
Exact Mass496.24
IUPAC Nametert-butyl 4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1S(=O)(=O)NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H37BN2O7S/c1-21(2,3)31-20(27)26-13-11-17(12-14-26)25-34(28,29)19-10-9-16(15-18(19)30-8)24-32-22(4,5)23(6,7)33-24/h9-10,15,17,25H,11-14H2,1-8H3
InChIKeyWHWJYOLNCMUEIZ-UHFFFAOYSA-N
XLogP2.67
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 52.67
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 3-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]-3-methylazetidine-1-carboxylate
CID 154402454
tert-butyl 4-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 155295136
N-tert-butyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 131745073
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
tert-butyl 4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 55987776
tert-butyl 4-[2-[(dimethylamino)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 166094743
tert-butyl 4-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]piperidine-1-carboxylate
CID 176731481
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 4-[(4-methoxycarbonylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256088
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-[(4-aminophenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256090
tert-butyl 4-[(2,3-dichlorophenyl)sulfonylamino]piperidine-1-carboxylate
CID 24953157

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]piperidine-1-carboxylate (CID 131745068) is tert-butyl 4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]piperidine-1-carboxylate is COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1S(=O)(=O)NC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is WHWJYOLNCMUEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37BN2O7S/c1-21(2,3)31-20(27)26-13-11-17(12-14-26)25-34(28,29)19-10-9-16(15-18(19)30-8)24-32-22(4,5)23(6,7)33-24/h9-10,15,17,25H,11-14H2,1-8H3.
What are the key properties of tert-butyl 4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]piperidine-1-carboxylate?
tert-butyl 4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 496.44 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 131745068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).