2-amino-6-borono-2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid

C16H24BClN2O4 — CID 66833149

IUPAC2-amino-6-borono-2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)[C@H]1CCN(c2ccc(Cl)cc2)C1
InChIInChI=1S/C16H24BClN2O4/c18-13-3-5-14(6-4-13)20-10-7-12(11-20)16(19,15(21)22)8-1-2-9-17(23)24/h3-6,12,23-24H,1-2,7-11,19H2,(H,21,22)/t12-,16?/m0/s1
InChIKeyOHYYFNCNIUAMJG-HKALDPMFSA-N
MW354.64 g/mol
LogP1.59
Rot. Bonds8

About 2-amino-6-borono-2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid

2-amino-6-borono-2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid (PubChem CID 66833149) has the molecular formula C16H24BClN2O4 and a molecular weight of 354.64 g/mol. Its IUPAC name is 2-amino-6-borono-2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid
PubChem CID66833149
Molecular FormulaC16H24BClN2O4
Molecular Weight354.64 g/mol
Exact Mass354.15
IUPAC Name2-amino-6-borono-2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)[C@H]1CCN(c2ccc(Cl)cc2)C1
InChIInChI=1S/C16H24BClN2O4/c18-13-3-5-14(6-4-13)20-10-7-12(11-20)16(19,15(21)22)8-1-2-9-17(23)24/h3-6,12,23-24H,1-2,7-11,19H2,(H,21,22)/t12-,16?/m0/s1
InChIKeyOHYYFNCNIUAMJG-HKALDPMFSA-N
XLogP1.59
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.64
LogP ≤ 51.59
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

(2S)-2-amino-6-borono-2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid
CID 66832881
2-amino-6-borono-2-[1-[(4-chlorophenyl)carbamothioyl]pyrrolidin-3-yl]hexanoic acid
CID 87173179
2-amino-6-borono-2-[1-[2-(2,4-dichlorophenyl)ethyl]piperidin-4-yl]hexanoic acid
CID 66833558
2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride
CID 67451952
2-amino-6-borono-2-(1-sulfamoylpiperidin-4-yl)hexanoic acid
CID 140831211
2-amino-6-borono-2-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl]hexanoic acid
CID 151677191
[(5S)-5-amino-5-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]pentyl]boronic acid;carbon dioxide
CID 161052174
2-amino-6-borono-2-pyrrolidin-3-ylhexanoic acid
CID 66833419
2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methylsulfamoyl]piperidin-4-yl]hexanoic acid;hydrochloride
CID 140831266
2-amino-6-borono-2-[1-(3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-5-yl)piperidin-4-yl]hexanoic acid
CID 151339451
(3S)-1-(4-chlorophenyl)-3-fluoropyrrolidine
CID 166093392
CID 147454584
CID 147454584

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid (CID 66833149) is 2-amino-6-borono-2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid is NC(CCCCB(O)O)(C(=O)O)[C@H]1CCN(c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-amino-6-borono-2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid?
The InChIKey is OHYYFNCNIUAMJG-HKALDPMFSA-N. The full InChI is InChI=1S/C16H24BClN2O4/c18-13-3-5-14(6-4-13)20-10-7-12(11-20)16(19,15(21)22)8-1-2-9-17(23)24/h3-6,12,23-24H,1-2,7-11,19H2,(H,21,22)/t12-,16?/m0/s1.
What are the key properties of 2-amino-6-borono-2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid?
2-amino-6-borono-2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid has a molecular weight of 354.64 g/mol, XLogP of 1.59, 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-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid is sourced from PubChem (CID 66833149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).