(1-acetamido-2-phenylethyl)boronic acid;3,3-difluoro-1-(2-methylbut-3-en-2-yl)pyrrolidine;3-morpholin-4-yl-3-oxopropanenitrile

C26H39BF2N4O5 — CID 142596239

IUPAC(1-acetamido-2-phenylethyl)boronic acid;3,3-difluoro-1-(2-methylbut-3-en-2-yl)pyrrolidine;3-morpholin-4-yl-3-oxopropanenitrile
SMILESC=CC(C)(C)N1CCC(F)(F)C1.CC(=O)NC(Cc1ccccc1)B(O)O.N#CCC(=O)N1CCOCC1
InChIInChI=1S/C10H14BNO3.C9H15F2N.C7H10N2O2/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9;1-4-8(2,3)12-6-5-9(10,11)7-12;8-2-1-7(10)9-3-5-11-6-4-9/h2-6,10,14-15H,7H2,1H3,(H,12,13);4H,1,5-7H2,2-3H3;1,3-6H2
InChIKeyRQDYQDHMJKNLFU-UHFFFAOYSA-N
MW536.43 g/mol
LogP1.80
Rot. Bonds7

About (1-acetamido-2-phenylethyl)boronic acid;3,3-difluoro-1-(2-methylbut-3-en-2-yl)pyrrolidine;3-morpholin-4-yl-3-oxopropanenitrile

(1-acetamido-2-phenylethyl)boronic acid;3,3-difluoro-1-(2-methylbut-3-en-2-yl)pyrrolidine;3-morpholin-4-yl-3-oxopropanenitrile (PubChem CID 142596239) has the molecular formula C26H39BF2N4O5 and a molecular weight of 536.43 g/mol. Its IUPAC name is (1-acetamido-2-phenylethyl)boronic acid;3,3-difluoro-1-(2-methylbut-3-en-2-yl)pyrrolidine;3-morpholin-4-yl-3-oxopropanenitrile.

Molecular Properties

Compound Name(1-acetamido-2-phenylethyl)boronic acid;3,3-difluoro-1-(2-methylbut-3-en-2-yl)pyrrolidine;3-morpholin-4-yl-3-oxopropanenitrile
PubChem CID142596239
Molecular FormulaC26H39BF2N4O5
Molecular Weight536.43 g/mol
Exact Mass536.30
IUPAC Name(1-acetamido-2-phenylethyl)boronic acid;3,3-difluoro-1-(2-methylbut-3-en-2-yl)pyrrolidine;3-morpholin-4-yl-3-oxopropanenitrile
SMILESC=CC(C)(C)N1CCC(F)(F)C1.CC(=O)NC(Cc1ccccc1)B(O)O.N#CCC(=O)N1CCOCC1
InChIInChI=1S/C10H14BNO3.C9H15F2N.C7H10N2O2/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9;1-4-8(2,3)12-6-5-9(10,11)7-12;8-2-1-7(10)9-3-5-11-6-4-9/h2-6,10,14-15H,7H2,1H3,(H,12,13);4H,1,5-7H2,2-3H3;1,3-6H2
InChIKeyRQDYQDHMJKNLFU-UHFFFAOYSA-N
XLogP1.80
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.43
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-acetamido-2-phenylethyl)boronic acid;3,3-difluoro-1-(2-methylbut-3-en-2-yl)pyrrolidine;3-morpholin-4-yl-3-oxopropanenitrile?
The IUPAC name of (1-acetamido-2-phenylethyl)boronic acid;3,3-difluoro-1-(2-methylbut-3-en-2-yl)pyrrolidine;3-morpholin-4-yl-3-oxopropanenitrile (CID 142596239) is (1-acetamido-2-phenylethyl)boronic acid;3,3-difluoro-1-(2-methylbut-3-en-2-yl)pyrrolidine;3-morpholin-4-yl-3-oxopropanenitrile.
What is the SMILES notation for (1-acetamido-2-phenylethyl)boronic acid;3,3-difluoro-1-(2-methylbut-3-en-2-yl)pyrrolidine;3-morpholin-4-yl-3-oxopropanenitrile?
The canonical SMILES for (1-acetamido-2-phenylethyl)boronic acid;3,3-difluoro-1-(2-methylbut-3-en-2-yl)pyrrolidine;3-morpholin-4-yl-3-oxopropanenitrile is C=CC(C)(C)N1CCC(F)(F)C1.CC(=O)NC(Cc1ccccc1)B(O)O.N#CCC(=O)N1CCOCC1.
What is the InChIKey of (1-acetamido-2-phenylethyl)boronic acid;3,3-difluoro-1-(2-methylbut-3-en-2-yl)pyrrolidine;3-morpholin-4-yl-3-oxopropanenitrile?
The InChIKey is RQDYQDHMJKNLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BNO3.C9H15F2N.C7H10N2O2/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9;1-4-8(2,3)12-6-5-9(10,11)7-12;8-2-1-7(10)9-3-5-11-6-4-9/h2-6,10,14-15H,7H2,1H3,(H,12,13);4H,1,5-7H2,2-3H3;1,3-6H2.
What are the key properties of (1-acetamido-2-phenylethyl)boronic acid;3,3-difluoro-1-(2-methylbut-3-en-2-yl)pyrrolidine;3-morpholin-4-yl-3-oxopropanenitrile?
(1-acetamido-2-phenylethyl)boronic acid;3,3-difluoro-1-(2-methylbut-3-en-2-yl)pyrrolidine;3-morpholin-4-yl-3-oxopropanenitrile has a molecular weight of 536.43 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetamido-2-phenylethyl)boronic acid;3,3-difluoro-1-(2-methylbut-3-en-2-yl)pyrrolidine;3-morpholin-4-yl-3-oxopropanenitrile is sourced from PubChem (CID 142596239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).