[(1R)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid

C18H22BF3N2O5 — CID 142596078

IUPAC[(1R)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid
SMILESC=CC(=O)N1CCC[C@H](OC(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)B(O)O)C1
InChIInChI=1S/C18H22BF3N2O5/c1-2-16(25)24-9-3-4-14(11-24)29-17(26)23-15(19(27)28)10-12-5-7-13(8-6-12)18(20,21)22/h2,5-8,14-15,27-28H,1,3-4,9-11H2,(H,23,26)/t14-,15-/m0/s1
InChIKeyNUVVIHITYOSZFP-GJZGRUSLSA-N
MW414.19 g/mol
LogP1.53
Rot. Bonds6

About [(1R)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid

[(1R)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid (PubChem CID 142596078) has the molecular formula C18H22BF3N2O5 and a molecular weight of 414.19 g/mol. Its IUPAC name is [(1R)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid
PubChem CID142596078
Molecular FormulaC18H22BF3N2O5
Molecular Weight414.19 g/mol
Exact Mass414.16
IUPAC Name[(1R)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid
SMILESC=CC(=O)N1CCC[C@H](OC(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)B(O)O)C1
InChIInChI=1S/C18H22BF3N2O5/c1-2-16(25)24-9-3-4-14(11-24)29-17(26)23-15(19(27)28)10-12-5-7-13(8-6-12)18(20,21)22/h2,5-8,14-15,27-28H,1,3-4,9-11H2,(H,23,26)/t14-,15-/m0/s1
InChIKeyNUVVIHITYOSZFP-GJZGRUSLSA-N
XLogP1.53
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.19
LogP ≤ 51.53
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)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid?
The IUPAC name of [(1R)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid (CID 142596078) is [(1R)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid is C=CC(=O)N1CCC[C@H](OC(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)B(O)O)C1.
What is the InChIKey of [(1R)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid?
The InChIKey is NUVVIHITYOSZFP-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H22BF3N2O5/c1-2-16(25)24-9-3-4-14(11-24)29-17(26)23-15(19(27)28)10-12-5-7-13(8-6-12)18(20,21)22/h2,5-8,14-15,27-28H,1,3-4,9-11H2,(H,23,26)/t14-,15-/m0/s1.
What are the key properties of [(1R)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid?
[(1R)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid has a molecular weight of 414.19 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid is sourced from PubChem (CID 142596078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).