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

C20H31BF2N2O4 — CID 57414743

IUPAC2-amino-6-borono-2-[2-[1-[(3,4-difluorophenyl)methyl]piperidin-2-yl]ethyl]hexanoic acid
SMILESNC(CCCCB(O)O)(CCC1CCCCN1Cc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C20H31BF2N2O4/c22-17-7-6-15(13-18(17)23)14-25-12-4-1-5-16(25)8-10-20(24,19(26)27)9-2-3-11-21(28)29/h6-7,13,16,28-29H,1-5,8-12,14,24H2,(H,26,27)
InChIKeyYYJVYSBXZGKIJR-UHFFFAOYSA-N
MW412.29 g/mol
LogP2.52
Rot. Bonds11

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

2-amino-6-borono-2-[2-[1-[(3,4-difluorophenyl)methyl]piperidin-2-yl]ethyl]hexanoic acid (PubChem CID 57414743) has the molecular formula C20H31BF2N2O4 and a molecular weight of 412.29 g/mol. Its IUPAC name is 2-amino-6-borono-2-[2-[1-[(3,4-difluorophenyl)methyl]piperidin-2-yl]ethyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[2-[1-[(3,4-difluorophenyl)methyl]piperidin-2-yl]ethyl]hexanoic acid
PubChem CID57414743
Molecular FormulaC20H31BF2N2O4
Molecular Weight412.29 g/mol
Exact Mass412.23
IUPAC Name2-amino-6-borono-2-[2-[1-[(3,4-difluorophenyl)methyl]piperidin-2-yl]ethyl]hexanoic acid
SMILESNC(CCCCB(O)O)(CCC1CCCCN1Cc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C20H31BF2N2O4/c22-17-7-6-15(13-18(17)23)14-25-12-4-1-5-16(25)8-10-20(24,19(26)27)9-2-3-11-21(28)29/h6-7,13,16,28-29H,1-5,8-12,14,24H2,(H,26,27)
InChIKeyYYJVYSBXZGKIJR-UHFFFAOYSA-N
XLogP2.52
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 52.52
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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Related Compounds

2-[(2S,4R)-1-[(4R)-1,1,1-trifluoro-7-methyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59201219
2-Amino-6-borono-2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid
CID 66832969
2-Amino-2-(1-benzylpiperidin-4-yl)-6-boronohexanoic acid
CID 66833351
2-Amino-2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-6-boronohexanoic acid
CID 71554627
2-Amino-6-borono-2-[8-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]hexanoic acid
CID 71554628
CID 163643723
CID 163643723
1-[(2,4-Difluorophenyl)methyl]-6-phenylpiperidine-3-carboxylic acid
CID 46041416
2-Amino-6-borono-2-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]hexanoic acid
CID 54588264
2-Amino-2-(4-boronobutyl)-6-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]hexanoic acid
CID 57413808
2-Amino-2-(4-boronobutyl)-6-[2-(4-fluorophenyl)piperidin-1-yl]hexanoic acid
CID 57413945
2-Amino-6-borono-2-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid
CID 57414472
2-Amino-6-borono-2-[3-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid
CID 57414473

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[2-[1-[(3,4-difluorophenyl)methyl]piperidin-2-yl]ethyl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[2-[1-[(3,4-difluorophenyl)methyl]piperidin-2-yl]ethyl]hexanoic acid (CID 57414743) is 2-amino-6-borono-2-[2-[1-[(3,4-difluorophenyl)methyl]piperidin-2-yl]ethyl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[2-[1-[(3,4-difluorophenyl)methyl]piperidin-2-yl]ethyl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[2-[1-[(3,4-difluorophenyl)methyl]piperidin-2-yl]ethyl]hexanoic acid is NC(CCCCB(O)O)(CCC1CCCCN1Cc1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of 2-amino-6-borono-2-[2-[1-[(3,4-difluorophenyl)methyl]piperidin-2-yl]ethyl]hexanoic acid?
The InChIKey is YYJVYSBXZGKIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BF2N2O4/c22-17-7-6-15(13-18(17)23)14-25-12-4-1-5-16(25)8-10-20(24,19(26)27)9-2-3-11-21(28)29/h6-7,13,16,28-29H,1-5,8-12,14,24H2,(H,26,27).
What are the key properties of 2-amino-6-borono-2-[2-[1-[(3,4-difluorophenyl)methyl]piperidin-2-yl]ethyl]hexanoic acid?
2-amino-6-borono-2-[2-[1-[(3,4-difluorophenyl)methyl]piperidin-2-yl]ethyl]hexanoic acid has a molecular weight of 412.29 g/mol, XLogP of 2.52, 11 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-[2-[1-[(3,4-difluorophenyl)methyl]piperidin-2-yl]ethyl]hexanoic acid is sourced from PubChem (CID 57414743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).