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

C19H37BN2O4 — CID 54588222

IUPAC2-amino-6-borono-2-[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]hexanoic acid
SMILESCC1(C)CCC(N2CCC(C(N)(CCCCB(O)O)C(=O)O)CC2)CC1
InChIInChI=1S/C19H37BN2O4/c1-18(2)10-5-16(6-11-18)22-13-7-15(8-14-22)19(21,17(23)24)9-3-4-12-20(25)26/h15-16,25-26H,3-14,21H2,1-2H3,(H,23,24)
InChIKeyFQADXABWZJKTHB-UHFFFAOYSA-N
MW368.33 g/mol
LogP2.09
Rot. Bonds8

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

2-amino-6-borono-2-[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]hexanoic acid (PubChem CID 54588222) has the molecular formula C19H37BN2O4 and a molecular weight of 368.33 g/mol. Its IUPAC name is 2-amino-6-borono-2-[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]hexanoic acid
PubChem CID54588222
Molecular FormulaC19H37BN2O4
Molecular Weight368.33 g/mol
Exact Mass368.28
IUPAC Name2-amino-6-borono-2-[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]hexanoic acid
SMILESCC1(C)CCC(N2CCC(C(N)(CCCCB(O)O)C(=O)O)CC2)CC1
InChIInChI=1S/C19H37BN2O4/c1-18(2)10-5-16(6-11-18)22-13-7-15(8-14-22)19(21,17(23)24)9-3-4-12-20(25)26/h15-16,25-26H,3-14,21H2,1-2H3,(H,23,24)
InChIKeyFQADXABWZJKTHB-UHFFFAOYSA-N
XLogP2.09
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.33
LogP ≤ 52.09
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-(4,4-dimethylcyclohexyl)piperidin-4-yl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]hexanoic acid (CID 54588222) is 2-amino-6-borono-2-[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]hexanoic acid is CC1(C)CCC(N2CCC(C(N)(CCCCB(O)O)C(=O)O)CC2)CC1.
What is the InChIKey of 2-amino-6-borono-2-[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]hexanoic acid?
The InChIKey is FQADXABWZJKTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37BN2O4/c1-18(2)10-5-16(6-11-18)22-13-7-15(8-14-22)19(21,17(23)24)9-3-4-12-20(25)26/h15-16,25-26H,3-14,21H2,1-2H3,(H,23,24).
What are the key properties of 2-amino-6-borono-2-[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]hexanoic acid?
2-amino-6-borono-2-[1-(4,4-dimethylcyclohexyl)piperidin-4-yl]hexanoic acid has a molecular weight of 368.33 g/mol, XLogP of 2.09, 8 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-(4,4-dimethylcyclohexyl)piperidin-4-yl]hexanoic acid is sourced from PubChem (CID 54588222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).