1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid

C27H41BF2N4O5 — CID 142596464

IUPAC1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
SMILESCC(C#N)C(=O)N1CCCCC(OC(=O)NC(Cc2ccccc2)B(O)O)C1.CC(C)(C)N1CCC(F)(F)C1
InChIInChI=1S/C19H26BN3O5.C8H15F2N/c1-14(12-21)18(24)23-10-6-5-9-16(13-23)28-19(25)22-17(20(26)27)11-15-7-3-2-4-8-15;1-7(2,3)11-5-4-8(9,10)6-11/h2-4,7-8,14,16-17,26-27H,5-6,9-11,13H2,1H3,(H,22,25);4-6H2,1-3H3
InChIKeyWAJWCAXXEAGAIP-UHFFFAOYSA-N
MW550.46 g/mol
LogP3.00
Rot. Bonds6

About 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid

1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid (PubChem CID 142596464) has the molecular formula C27H41BF2N4O5 and a molecular weight of 550.46 g/mol. Its IUPAC name is 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
PubChem CID142596464
Molecular FormulaC27H41BF2N4O5
Molecular Weight550.46 g/mol
Exact Mass550.31
IUPAC Name1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid
SMILESCC(C#N)C(=O)N1CCCCC(OC(=O)NC(Cc2ccccc2)B(O)O)C1.CC(C)(C)N1CCC(F)(F)C1
InChIInChI=1S/C19H26BN3O5.C8H15F2N/c1-14(12-21)18(24)23-10-6-5-9-16(13-23)28-19(25)22-17(20(26)27)11-15-7-3-2-4-8-15;1-7(2,3)11-5-4-8(9,10)6-11/h2-4,7-8,14,16-17,26-27H,5-6,9-11,13H2,1H3,(H,22,25);4-6H2,1-3H3
InChIKeyWAJWCAXXEAGAIP-UHFFFAOYSA-N
XLogP3.00
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.46
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid?
The IUPAC name of 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid (CID 142596464) is 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid.
What is the SMILES notation for 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid?
The canonical SMILES for 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid is CC(C#N)C(=O)N1CCCCC(OC(=O)NC(Cc2ccccc2)B(O)O)C1.CC(C)(C)N1CCC(F)(F)C1.
What is the InChIKey of 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid?
The InChIKey is WAJWCAXXEAGAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BN3O5.C8H15F2N/c1-14(12-21)18(24)23-10-6-5-9-16(13-23)28-19(25)22-17(20(26)27)11-15-7-3-2-4-8-15;1-7(2,3)11-5-4-8(9,10)6-11/h2-4,7-8,14,16-17,26-27H,5-6,9-11,13H2,1H3,(H,22,25);4-6H2,1-3H3.
What are the key properties of 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid?
1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid has a molecular weight of 550.46 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,3-difluoropyrrolidine;[1-[[1-(2-cyanopropanoyl)azepan-3-yl]oxycarbonylamino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 142596464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).