2-amino-6-borono-2-[2-[1-[(3,5-difluorophenyl)methyl]piperidin-2-yl]ethyl]hexanoic acid

C20H31BF2N2O4 — CID 57414610

IUPAC2-amino-6-borono-2-[2-[1-[(3,5-difluorophenyl)methyl]piperidin-2-yl]ethyl]hexanoic acid
SMILESNC(CCCCB(O)O)(CCC1CCCCN1Cc1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C20H31BF2N2O4/c22-16-11-15(12-17(23)13-16)14-25-10-4-1-5-18(25)6-8-20(24,19(26)27)7-2-3-9-21(28)29/h11-13,18,28-29H,1-10,14,24H2,(H,26,27)
InChIKeyFLGMBTLQHHKAQB-UHFFFAOYSA-N
MW412.29 g/mol
LogP2.52
Rot. Bonds11

About 2-amino-6-borono-2-[2-[1-[(3,5-difluorophenyl)methyl]piperidin-2-yl]ethyl]hexanoic acid

2-amino-6-borono-2-[2-[1-[(3,5-difluorophenyl)methyl]piperidin-2-yl]ethyl]hexanoic acid (PubChem CID 57414610) has the molecular formula C20H31BF2N2O4 and a molecular weight of 412.29 g/mol. Its IUPAC name is 2-amino-6-borono-2-[2-[1-[(3,5-difluorophenyl)methyl]piperidin-2-yl]ethyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[2-[1-[(3,5-difluorophenyl)methyl]piperidin-2-yl]ethyl]hexanoic acid
PubChem CID57414610
Molecular FormulaC20H31BF2N2O4
Molecular Weight412.29 g/mol
Exact Mass412.23
IUPAC Name2-amino-6-borono-2-[2-[1-[(3,5-difluorophenyl)methyl]piperidin-2-yl]ethyl]hexanoic acid
SMILESNC(CCCCB(O)O)(CCC1CCCCN1Cc1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C20H31BF2N2O4/c22-16-11-15(12-17(23)13-16)14-25-10-4-1-5-18(25)6-8-20(24,19(26)27)7-2-3-9-21(28)29/h11-13,18,28-29H,1-10,14,24H2,(H,26,27)
InChIKeyFLGMBTLQHHKAQB-UHFFFAOYSA-N
XLogP2.52
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 52.52
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

CID 66832969
CID 66832969
CID 66833351
CID 66833351
CID 71554627
CID 71554627
CID 71554628
CID 71554628
CID 163643723
CID 163643723
CID 46041416
CID 46041416
CID 54588264
CID 54588264
CID 57413808
CID 57413808
CID 57413945
CID 57413945
CID 57414472
CID 57414472
CID 57414473
CID 57414473
CID 57414474
CID 57414474

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[2-[1-[(3,5-difluorophenyl)methyl]piperidin-2-yl]ethyl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[2-[1-[(3,5-difluorophenyl)methyl]piperidin-2-yl]ethyl]hexanoic acid (CID 57414610) is 2-amino-6-borono-2-[2-[1-[(3,5-difluorophenyl)methyl]piperidin-2-yl]ethyl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[2-[1-[(3,5-difluorophenyl)methyl]piperidin-2-yl]ethyl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[2-[1-[(3,5-difluorophenyl)methyl]piperidin-2-yl]ethyl]hexanoic acid is NC(CCCCB(O)O)(CCC1CCCCN1Cc1cc(F)cc(F)c1)C(=O)O.
What is the InChIKey of 2-amino-6-borono-2-[2-[1-[(3,5-difluorophenyl)methyl]piperidin-2-yl]ethyl]hexanoic acid?
The InChIKey is FLGMBTLQHHKAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BF2N2O4/c22-16-11-15(12-17(23)13-16)14-25-10-4-1-5-18(25)6-8-20(24,19(26)27)7-2-3-9-21(28)29/h11-13,18,28-29H,1-10,14,24H2,(H,26,27).
What are the key properties of 2-amino-6-borono-2-[2-[1-[(3,5-difluorophenyl)methyl]piperidin-2-yl]ethyl]hexanoic acid?
2-amino-6-borono-2-[2-[1-[(3,5-difluorophenyl)methyl]piperidin-2-yl]ethyl]hexanoic acid has a molecular weight of 412.29 g/mol, XLogP of 2.52, 11 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-[2-[1-[(3,5-difluorophenyl)methyl]piperidin-2-yl]ethyl]hexanoic acid is sourced from PubChem (CID 57414610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).