tert-butyl 2-[[1-amino-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamoyl]piperidine-1-carboxylate

C26H40BN3O6 — CID 76700719

IUPACtert-butyl 2-[[1-amino-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C(=O)NC(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(N)=O
InChIInChI=1S/C26H40BN3O6/c1-24(2,3)34-23(33)30-15-9-8-10-20(30)22(32)29-19(21(28)31)16-17-11-13-18(14-12-17)27-35-25(4,5)26(6,7)36-27/h11-14,19-20H,8-10,15-16H2,1-7H3,(H2,28,31)(H,29,32)
InChIKeyISTWNMQTJYFOOF-UHFFFAOYSA-N
MW501.43 g/mol
LogP2.29
Rot. Bonds6

About tert-butyl 2-[[1-amino-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamoyl]piperidine-1-carboxylate

tert-butyl 2-[[1-amino-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 76700719) has the molecular formula C26H40BN3O6 and a molecular weight of 501.43 g/mol. Its IUPAC name is tert-butyl 2-[[1-amino-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[1-amino-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamoyl]piperidine-1-carboxylate
PubChem CID76700719
Molecular FormulaC26H40BN3O6
Molecular Weight501.43 g/mol
Exact Mass501.30
IUPAC Nametert-butyl 2-[[1-amino-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C(=O)NC(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(N)=O
InChIInChI=1S/C26H40BN3O6/c1-24(2,3)34-23(33)30-15-9-8-10-20(30)22(32)29-19(21(28)31)16-17-11-13-18(14-12-17)27-35-25(4,5)26(6,7)36-27/h11-14,19-20H,8-10,15-16H2,1-7H3,(H2,28,31)(H,29,32)
InChIKeyISTWNMQTJYFOOF-UHFFFAOYSA-N
XLogP2.29
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.43
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-amino-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[1-amino-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamoyl]piperidine-1-carboxylate (CID 76700719) is tert-butyl 2-[[1-amino-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[1-amino-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[1-amino-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1C(=O)NC(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(N)=O.
What is the InChIKey of tert-butyl 2-[[1-amino-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is ISTWNMQTJYFOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40BN3O6/c1-24(2,3)34-23(33)30-15-9-8-10-20(30)22(32)29-19(21(28)31)16-17-11-13-18(14-12-17)27-35-25(4,5)26(6,7)36-27/h11-14,19-20H,8-10,15-16H2,1-7H3,(H2,28,31)(H,29,32).
What are the key properties of tert-butyl 2-[[1-amino-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 2-[[1-amino-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 501.43 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-amino-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 76700719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).