[(1R)-2-(4-fluorophenyl)-1-[[(3S)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]oxycarbonylamino]ethyl]boronic acid

C17H21BF2N2O5 — CID 142596393

IUPAC[(1R)-2-(4-fluorophenyl)-1-[[(3S)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]oxycarbonylamino]ethyl]boronic acid
SMILESC=C(F)C(=O)N1CCC[C@H](OC(=O)N[C@@H](Cc2ccc(F)cc2)B(O)O)C1
InChIInChI=1S/C17H21BF2N2O5/c1-11(19)16(23)22-8-2-3-14(10-22)27-17(24)21-15(18(25)26)9-12-4-6-13(20)7-5-12/h4-7,14-15,25-26H,1-3,8-10H2,(H,21,24)/t14-,15-/m0/s1
InChIKeyHPTBBSAKFUVDLC-GJZGRUSLSA-N
MW382.17 g/mol
LogP0.95
Rot. Bonds6

About [(1R)-2-(4-fluorophenyl)-1-[[(3S)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]oxycarbonylamino]ethyl]boronic acid

[(1R)-2-(4-fluorophenyl)-1-[[(3S)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]oxycarbonylamino]ethyl]boronic acid (PubChem CID 142596393) has the molecular formula C17H21BF2N2O5 and a molecular weight of 382.17 g/mol. Its IUPAC name is [(1R)-2-(4-fluorophenyl)-1-[[(3S)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]oxycarbonylamino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(4-fluorophenyl)-1-[[(3S)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]oxycarbonylamino]ethyl]boronic acid
PubChem CID142596393
Molecular FormulaC17H21BF2N2O5
Molecular Weight382.17 g/mol
Exact Mass382.15
IUPAC Name[(1R)-2-(4-fluorophenyl)-1-[[(3S)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]oxycarbonylamino]ethyl]boronic acid
SMILESC=C(F)C(=O)N1CCC[C@H](OC(=O)N[C@@H](Cc2ccc(F)cc2)B(O)O)C1
InChIInChI=1S/C17H21BF2N2O5/c1-11(19)16(23)22-8-2-3-14(10-22)27-17(24)21-15(18(25)26)9-12-4-6-13(20)7-5-12/h4-7,14-15,25-26H,1-3,8-10H2,(H,21,24)/t14-,15-/m0/s1
InChIKeyHPTBBSAKFUVDLC-GJZGRUSLSA-N
XLogP0.95
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.17
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-fluorophenyl)-1-[[(3S)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]oxycarbonylamino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(4-fluorophenyl)-1-[[(3S)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]oxycarbonylamino]ethyl]boronic acid (CID 142596393) is [(1R)-2-(4-fluorophenyl)-1-[[(3S)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]oxycarbonylamino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(4-fluorophenyl)-1-[[(3S)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]oxycarbonylamino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(4-fluorophenyl)-1-[[(3S)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]oxycarbonylamino]ethyl]boronic acid is C=C(F)C(=O)N1CCC[C@H](OC(=O)N[C@@H](Cc2ccc(F)cc2)B(O)O)C1.
What is the InChIKey of [(1R)-2-(4-fluorophenyl)-1-[[(3S)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]oxycarbonylamino]ethyl]boronic acid?
The InChIKey is HPTBBSAKFUVDLC-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H21BF2N2O5/c1-11(19)16(23)22-8-2-3-14(10-22)27-17(24)21-15(18(25)26)9-12-4-6-13(20)7-5-12/h4-7,14-15,25-26H,1-3,8-10H2,(H,21,24)/t14-,15-/m0/s1.
What are the key properties of [(1R)-2-(4-fluorophenyl)-1-[[(3S)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]oxycarbonylamino]ethyl]boronic acid?
[(1R)-2-(4-fluorophenyl)-1-[[(3S)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]oxycarbonylamino]ethyl]boronic acid has a molecular weight of 382.17 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-fluorophenyl)-1-[[(3S)-1-(2-fluoroprop-2-enoyl)piperidin-3-yl]oxycarbonylamino]ethyl]boronic acid is sourced from PubChem (CID 142596393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).