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

C19H29BCl2N2O4 — CID 66833558

IUPAC2-amino-6-borono-2-[1-[2-(2,4-dichlorophenyl)ethyl]piperidin-4-yl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CCN(CCc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C19H29BCl2N2O4/c21-16-4-3-14(17(22)13-16)5-10-24-11-6-15(7-12-24)19(23,18(25)26)8-1-2-9-20(27)28/h3-4,13,15,27-28H,1-2,5-12,23H2,(H,25,26)
InChIKeyTZUNJQFRWWARNO-UHFFFAOYSA-N
MW431.17 g/mol
LogP2.67
Rot. Bonds10

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

2-amino-6-borono-2-[1-[2-(2,4-dichlorophenyl)ethyl]piperidin-4-yl]hexanoic acid (PubChem CID 66833558) has the molecular formula C19H29BCl2N2O4 and a molecular weight of 431.17 g/mol. Its IUPAC name is 2-amino-6-borono-2-[1-[2-(2,4-dichlorophenyl)ethyl]piperidin-4-yl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[1-[2-(2,4-dichlorophenyl)ethyl]piperidin-4-yl]hexanoic acid
PubChem CID66833558
Molecular FormulaC19H29BCl2N2O4
Molecular Weight431.17 g/mol
Exact Mass430.16
IUPAC Name2-amino-6-borono-2-[1-[2-(2,4-dichlorophenyl)ethyl]piperidin-4-yl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CCN(CCc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C19H29BCl2N2O4/c21-16-4-3-14(17(22)13-16)5-10-24-11-6-15(7-12-24)19(23,18(25)26)8-1-2-9-20(27)28/h3-4,13,15,27-28H,1-2,5-12,23H2,(H,25,26)
InChIKeyTZUNJQFRWWARNO-UHFFFAOYSA-N
XLogP2.67
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.17
LogP ≤ 52.67
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-amino-6-borono-2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid
CID 66832969
[5-amino-5-[1-[2-(2,4-dichlorophenyl)ethyl]piperidin-4-yl]pentyl]boronic acid;carbon dioxide
CID 162223966
2-amino-6-borono-2-[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride
CID 66833018
1-[4-[2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 113075198
2-amino-6-borono-2-[3-[3-(3,5-dichlorophenyl)propylamino]cyclobutyl]hexanoic acid
CID 71553826
ethyl 4-[2-(2,4-dichlorophenyl)ethyl]piperazine-1-carboxylate
CID 113075233
2-amino-6-borono-2-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl]hexanoic acid
CID 151677191
2-amino-6-borono-2-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid
CID 57414472
4-[2-(2,4-dichlorophenyl)ethyl]-N-phenylpiperazine-1-carboxamide
CID 113075230
1-[4-[2-[2-(2,4-dichlorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxylic acid
CID 20544929
CID 154293983
CID 154293983
2-amino-6-borono-2-[3-[(4-phenylphenyl)methylamino]cyclopentyl]hexanoic acid
CID 78109867

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[1-[2-(2,4-dichlorophenyl)ethyl]piperidin-4-yl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[1-[2-(2,4-dichlorophenyl)ethyl]piperidin-4-yl]hexanoic acid (CID 66833558) is 2-amino-6-borono-2-[1-[2-(2,4-dichlorophenyl)ethyl]piperidin-4-yl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[1-[2-(2,4-dichlorophenyl)ethyl]piperidin-4-yl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[1-[2-(2,4-dichlorophenyl)ethyl]piperidin-4-yl]hexanoic acid is NC(CCCCB(O)O)(C(=O)O)C1CCN(CCc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 2-amino-6-borono-2-[1-[2-(2,4-dichlorophenyl)ethyl]piperidin-4-yl]hexanoic acid?
The InChIKey is TZUNJQFRWWARNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BCl2N2O4/c21-16-4-3-14(17(22)13-16)5-10-24-11-6-15(7-12-24)19(23,18(25)26)8-1-2-9-20(27)28/h3-4,13,15,27-28H,1-2,5-12,23H2,(H,25,26).
What are the key properties of 2-amino-6-borono-2-[1-[2-(2,4-dichlorophenyl)ethyl]piperidin-4-yl]hexanoic acid?
2-amino-6-borono-2-[1-[2-(2,4-dichlorophenyl)ethyl]piperidin-4-yl]hexanoic acid has a molecular weight of 431.17 g/mol, XLogP of 2.67, 10 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-[2-(2,4-dichlorophenyl)ethyl]piperidin-4-yl]hexanoic acid is sourced from PubChem (CID 66833558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).