2-amino-6-borono-2-[1-(7-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid

C21H31BClFN2O4 — CID 152628359

IUPAC2-amino-6-borono-2-[1-(7-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CCN(C2CCCc3cc(F)c(Cl)cc32)CC1
InChIInChI=1S/C21H31BClFN2O4/c23-17-13-16-14(12-18(17)24)4-3-5-19(16)26-10-6-15(7-11-26)21(25,20(27)28)8-1-2-9-22(29)30/h12-13,15,19,29-30H,1-11,25H2,(H,27,28)
InChIKeyZCZKAZYRWZRIKO-UHFFFAOYSA-N
MW440.75 g/mol
LogP2.99
Rot. Bonds8

About 2-amino-6-borono-2-[1-(7-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid

2-amino-6-borono-2-[1-(7-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid (PubChem CID 152628359) has the molecular formula C21H31BClFN2O4 and a molecular weight of 440.75 g/mol. Its IUPAC name is 2-amino-6-borono-2-[1-(7-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[1-(7-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid
PubChem CID152628359
Molecular FormulaC21H31BClFN2O4
Molecular Weight440.75 g/mol
Exact Mass440.20
IUPAC Name2-amino-6-borono-2-[1-(7-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CCN(C2CCCc3cc(F)c(Cl)cc32)CC1
InChIInChI=1S/C21H31BClFN2O4/c23-17-13-16-14(12-18(17)24)4-3-5-19(16)26-10-6-15(7-11-26)21(25,20(27)28)8-1-2-9-22(29)30/h12-13,15,19,29-30H,1-11,25H2,(H,27,28)
InChIKeyZCZKAZYRWZRIKO-UHFFFAOYSA-N
XLogP2.99
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.75
LogP ≤ 52.99
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-(7-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[1-(7-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid (CID 152628359) is 2-amino-6-borono-2-[1-(7-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[1-(7-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[1-(7-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid is NC(CCCCB(O)O)(C(=O)O)C1CCN(C2CCCc3cc(F)c(Cl)cc32)CC1.
What is the InChIKey of 2-amino-6-borono-2-[1-(7-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid?
The InChIKey is ZCZKAZYRWZRIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BClFN2O4/c23-17-13-16-14(12-18(17)24)4-3-5-19(16)26-10-6-15(7-11-26)21(25,20(27)28)8-1-2-9-22(29)30/h12-13,15,19,29-30H,1-11,25H2,(H,27,28).
What are the key properties of 2-amino-6-borono-2-[1-(7-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid?
2-amino-6-borono-2-[1-(7-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid has a molecular weight of 440.75 g/mol, XLogP of 2.99, 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-(7-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]hexanoic acid is sourced from PubChem (CID 152628359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).