2-amino-6-borono-2-[2-(4-hydroxypiperidin-1-yl)ethyl]hexanoic acid;dihydrochloride

C13H29BCl2N2O5 — CID 66833071

IUPAC2-amino-6-borono-2-[2-(4-hydroxypiperidin-1-yl)ethyl]hexanoic acid;dihydrochloride
SMILESCl.Cl.NC(CCCCB(O)O)(CCN1CCC(O)CC1)C(=O)O
InChIInChI=1S/C13H27BN2O5.2ClH/c15-13(12(18)19,5-1-2-7-14(20)21)6-10-16-8-3-11(17)4-9-16;;/h11,17,20-21H,1-10,15H2,(H,18,19);2*1H
InChIKeyRLBDDNGYOGCKOR-UHFFFAOYSA-N
MW375.10 g/mol
LogP0.10
Rot. Bonds9

About 2-amino-6-borono-2-[2-(4-hydroxypiperidin-1-yl)ethyl]hexanoic acid;dihydrochloride

2-amino-6-borono-2-[2-(4-hydroxypiperidin-1-yl)ethyl]hexanoic acid;dihydrochloride (PubChem CID 66833071) has the molecular formula C13H29BCl2N2O5 and a molecular weight of 375.10 g/mol. Its IUPAC name is 2-amino-6-borono-2-[2-(4-hydroxypiperidin-1-yl)ethyl]hexanoic acid;dihydrochloride.

Molecular Properties

Compound Name2-amino-6-borono-2-[2-(4-hydroxypiperidin-1-yl)ethyl]hexanoic acid;dihydrochloride
PubChem CID66833071
Molecular FormulaC13H29BCl2N2O5
Molecular Weight375.10 g/mol
Exact Mass374.15
IUPAC Name2-amino-6-borono-2-[2-(4-hydroxypiperidin-1-yl)ethyl]hexanoic acid;dihydrochloride
SMILESCl.Cl.NC(CCCCB(O)O)(CCN1CCC(O)CC1)C(=O)O
InChIInChI=1S/C13H27BN2O5.2ClH/c15-13(12(18)19,5-1-2-7-14(20)21)6-10-16-8-3-11(17)4-9-16;;/h11,17,20-21H,1-10,15H2,(H,18,19);2*1H
InChIKeyRLBDDNGYOGCKOR-UHFFFAOYSA-N
XLogP0.10
TPSA127.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.10
LogP ≤ 50.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

(2R)-2-amino-6-borono-2-[2-[(3S)-3-hydroxypiperidin-1-yl]ethyl]hexanoic acid;dihydrochloride
CID 66832804
2-amino-6-borono-2-(2-thiomorpholin-4-ylethyl)hexanoic acid
CID 66832761
2-amino-6-borono-2-[2-(4-oxopiperidin-1-yl)ethyl]hexanoic acid;hydrate;dihydrochloride
CID 66832768
2-amino-6-borono-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]hexanoic acid
CID 174692427
1-[(3R)-3-amino-7-borono-3-carboxyheptyl]piperidine-3-carboxylic acid;hydrate;dihydrochloride
CID 67453657
2-amino-6-borono-2-[3-(4-ethylpiperazin-1-yl)propyl]hexanoic acid
CID 57415483
(2R)-2-amino-6-borono-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]hexanoic acid
CID 54588655
2-amino-6-borono-2-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]hexanoic acid
CID 66833203
2-amino-6-borono-2-(3-hydroxypropyl)hexanoic acid;hydrochloride
CID 87173227
CID 88582520
CID 88582520
2-amino-6-borono-2-(2-pyrrolidin-2-ylethyl)hexanoic acid
CID 66832903
2-amino-6-borono-2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid;dihydrochloride
CID 66832860

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[2-(4-hydroxypiperidin-1-yl)ethyl]hexanoic acid;dihydrochloride?
The IUPAC name of 2-amino-6-borono-2-[2-(4-hydroxypiperidin-1-yl)ethyl]hexanoic acid;dihydrochloride (CID 66833071) is 2-amino-6-borono-2-[2-(4-hydroxypiperidin-1-yl)ethyl]hexanoic acid;dihydrochloride.
What is the SMILES notation for 2-amino-6-borono-2-[2-(4-hydroxypiperidin-1-yl)ethyl]hexanoic acid;dihydrochloride?
The canonical SMILES for 2-amino-6-borono-2-[2-(4-hydroxypiperidin-1-yl)ethyl]hexanoic acid;dihydrochloride is Cl.Cl.NC(CCCCB(O)O)(CCN1CCC(O)CC1)C(=O)O.
What is the InChIKey of 2-amino-6-borono-2-[2-(4-hydroxypiperidin-1-yl)ethyl]hexanoic acid;dihydrochloride?
The InChIKey is RLBDDNGYOGCKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27BN2O5.2ClH/c15-13(12(18)19,5-1-2-7-14(20)21)6-10-16-8-3-11(17)4-9-16;;/h11,17,20-21H,1-10,15H2,(H,18,19);2*1H.
What are the key properties of 2-amino-6-borono-2-[2-(4-hydroxypiperidin-1-yl)ethyl]hexanoic acid;dihydrochloride?
2-amino-6-borono-2-[2-(4-hydroxypiperidin-1-yl)ethyl]hexanoic acid;dihydrochloride has a molecular weight of 375.10 g/mol, XLogP of 0.10, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[2-(4-hydroxypiperidin-1-yl)ethyl]hexanoic acid;dihydrochloride is sourced from PubChem (CID 66833071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).