2-amino-6-borono-2-[1-[(4-chlorophenyl)carbamoyl]piperidin-4-yl]hexanoic acid

C18H27BClN3O5 — CID 66832782

IUPAC2-amino-6-borono-2-[1-[(4-chlorophenyl)carbamoyl]piperidin-4-yl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H27BClN3O5/c20-14-3-5-15(6-4-14)22-17(26)23-11-7-13(8-12-23)18(21,16(24)25)9-1-2-10-19(27)28/h3-6,13,27-28H,1-2,7-12,21H2,(H,22,26)(H,24,25)
InChIKeyUOHICPTVJVFMJP-UHFFFAOYSA-N
MW411.70 g/mol
LogP2.01
Rot. Bonds8

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

2-amino-6-borono-2-[1-[(4-chlorophenyl)carbamoyl]piperidin-4-yl]hexanoic acid (PubChem CID 66832782) has the molecular formula C18H27BClN3O5 and a molecular weight of 411.70 g/mol. Its IUPAC name is 2-amino-6-borono-2-[1-[(4-chlorophenyl)carbamoyl]piperidin-4-yl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[1-[(4-chlorophenyl)carbamoyl]piperidin-4-yl]hexanoic acid
PubChem CID66832782
Molecular FormulaC18H27BClN3O5
Molecular Weight411.70 g/mol
Exact Mass411.17
IUPAC Name2-amino-6-borono-2-[1-[(4-chlorophenyl)carbamoyl]piperidin-4-yl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H27BClN3O5/c20-14-3-5-15(6-4-14)22-17(26)23-11-7-13(8-12-23)18(21,16(24)25)9-1-2-10-19(27)28/h3-6,13,27-28H,1-2,7-12,21H2,(H,22,26)(H,24,25)
InChIKeyUOHICPTVJVFMJP-UHFFFAOYSA-N
XLogP2.01
TPSA136.12 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.70
LogP ≤ 52.01
H-Bond Donors ≤ 55
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

4-(1-(4-Chlorophenylcarbamoyl)-3-phenylpiperidin-3-yl)butanoic acid
CID 42644088
3-(1-(4-Chlorophenylcarbamoyl)-3-phenylpiperidin-3-yl)propanoic acid
CID 42646199
2-(1-(4-Chlorophenylcarbamoyl)-3-phenylpiperidin-3-yl)acetic acid
CID 46882918
5-(1-(4-Chlorophenylcarbamoyl)-3-phenylpiperidin-3-yl)pentanoic acid
CID 46882919
US10098902, Example 42
CID 57331522
2-Amino-6-borono-2-[3-[4-[(2,4-difluorophenyl)carbamoyl]piperazin-1-yl]propyl]hexanoic acid
CID 68006740
2-Amino-6-borono-2-[3-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]propyl]hexanoic acid
CID 68006778
2-Amino-6-borono-2-[3-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]propyl]hexanoic acid
CID 68006804
2-Amino-6-borono-2-[3-[4-[(2,5-difluorophenyl)carbamoyl]piperazin-1-yl]propyl]hexanoic acid
CID 68006851
2-Amino-6-borono-2-[3-[4-[(2,3-difluorophenyl)carbamoyl]piperazin-1-yl]propyl]hexanoic acid
CID 68006880
2-Amino-6-borono-2-[3-[4-[(3-fluorophenyl)carbamoyl]piperazin-1-yl]propyl]hexanoic acid
CID 68006911
2-Amino-6-borono-2-[3-[4-[(3,5-difluorophenyl)carbamoyl]piperazin-1-yl]propyl]hexanoic acid
CID 68007043

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[1-[(4-chlorophenyl)carbamoyl]piperidin-4-yl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[1-[(4-chlorophenyl)carbamoyl]piperidin-4-yl]hexanoic acid (CID 66832782) is 2-amino-6-borono-2-[1-[(4-chlorophenyl)carbamoyl]piperidin-4-yl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[1-[(4-chlorophenyl)carbamoyl]piperidin-4-yl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[1-[(4-chlorophenyl)carbamoyl]piperidin-4-yl]hexanoic acid is NC(CCCCB(O)O)(C(=O)O)C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-amino-6-borono-2-[1-[(4-chlorophenyl)carbamoyl]piperidin-4-yl]hexanoic acid?
The InChIKey is UOHICPTVJVFMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BClN3O5/c20-14-3-5-15(6-4-14)22-17(26)23-11-7-13(8-12-23)18(21,16(24)25)9-1-2-10-19(27)28/h3-6,13,27-28H,1-2,7-12,21H2,(H,22,26)(H,24,25).
What are the key properties of 2-amino-6-borono-2-[1-[(4-chlorophenyl)carbamoyl]piperidin-4-yl]hexanoic acid?
2-amino-6-borono-2-[1-[(4-chlorophenyl)carbamoyl]piperidin-4-yl]hexanoic acid has a molecular weight of 411.70 g/mol, XLogP of 2.01, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[1-[(4-chlorophenyl)carbamoyl]piperidin-4-yl]hexanoic acid is sourced from PubChem (CID 66832782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).