2-amino-6-borono-2-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]hexanoic acid

C18H27BF2N2O4 — CID 66832789

IUPAC2-amino-6-borono-2-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C18H27BF2N2O4/c20-15-4-3-13(11-16(15)21)12-23-9-5-14(6-10-23)18(22,17(24)25)7-1-2-8-19(26)27/h3-4,11,14,26-27H,1-2,5-10,12,22H2,(H,24,25)
InChIKeyNXCWUXMKLMVHKP-UHFFFAOYSA-N
MW384.23 g/mol
LogP1.60
Rot. Bonds9

About 2-amino-6-borono-2-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]hexanoic acid

2-amino-6-borono-2-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]hexanoic acid (PubChem CID 66832789) has the molecular formula C18H27BF2N2O4 and a molecular weight of 384.23 g/mol. Its IUPAC name is 2-amino-6-borono-2-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]hexanoic acid
PubChem CID66832789
Molecular FormulaC18H27BF2N2O4
Molecular Weight384.23 g/mol
Exact Mass384.20
IUPAC Name2-amino-6-borono-2-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C18H27BF2N2O4/c20-15-4-3-13(11-16(15)21)12-23-9-5-14(6-10-23)18(22,17(24)25)7-1-2-8-19(26)27/h3-4,11,14,26-27H,1-2,5-10,12,22H2,(H,24,25)
InChIKeyNXCWUXMKLMVHKP-UHFFFAOYSA-N
XLogP1.60
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]hexanoic acid (CID 66832789) is 2-amino-6-borono-2-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]hexanoic acid is NC(CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccc(F)c(F)c2)CC1.
What is the InChIKey of 2-amino-6-borono-2-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]hexanoic acid?
The InChIKey is NXCWUXMKLMVHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BF2N2O4/c20-15-4-3-13(11-16(15)21)12-23-9-5-14(6-10-23)18(22,17(24)25)7-1-2-8-19(26)27/h3-4,11,14,26-27H,1-2,5-10,12,22H2,(H,24,25).
What are the key properties of 2-amino-6-borono-2-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]hexanoic acid?
2-amino-6-borono-2-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]hexanoic acid has a molecular weight of 384.23 g/mol, XLogP of 1.60, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]hexanoic acid is sourced from PubChem (CID 66832789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).