sodium;boranuide;(2R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylic acid

C13H20BFNNaO3 — CID 174054519

IUPACsodium;boranuide;(2R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)[C@@H](c2ccc(F)cc2)CC1O.[BH4-].[Na+]
InChIInChI=1S/C13H16FNO3.BH4.Na/c1-8-7-15(13(17)18)11(6-12(8)16)9-2-4-10(14)5-3-9;;/h2-5,8,11-12,16H,6-7H2,1H3,(H,17,18);1H4;/q;-1;+1/t8-,11-,12?;;/m1../s1
InChIKeySNZNXAFHKNYNRY-VNCYAAJRSA-N
MW291.11 g/mol
LogP-2.20
Rot. Bonds1

About sodium;boranuide;(2R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylic acid

sodium;boranuide;(2R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylic acid (PubChem CID 174054519) has the molecular formula C13H20BFNNaO3 and a molecular weight of 291.11 g/mol. Its IUPAC name is sodium;boranuide;(2R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Namesodium;boranuide;(2R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylic acid
PubChem CID174054519
Molecular FormulaC13H20BFNNaO3
Molecular Weight291.11 g/mol
Exact Mass291.14
IUPAC Namesodium;boranuide;(2R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)[C@@H](c2ccc(F)cc2)CC1O.[BH4-].[Na+]
InChIInChI=1S/C13H16FNO3.BH4.Na/c1-8-7-15(13(17)18)11(6-12(8)16)9-2-4-10(14)5-3-9;;/h2-5,8,11-12,16H,6-7H2,1H3,(H,17,18);1H4;/q;-1;+1/t8-,11-,12?;;/m1../s1
InChIKeySNZNXAFHKNYNRY-VNCYAAJRSA-N
XLogP-2.20
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.11
LogP ≤ 5-2.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylate
CID 175932519
sodium;tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate;hydride
CID 175932527
1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 129348463
1-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]azetidin-1-yl]ethanone
CID 100684120
2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetic acid
CID 164752458
2-(4-fluorophenyl)-4-(trifluoromethoxy)piperidine-1-carboxylic acid
CID 135283990
4-(difluoromethoxy)-2-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 135338215
2-(4-fluorophenyl)-4-prop-2-ynylpiperidine-1-carboxylic acid
CID 87216734
(2R)-2-(4-fluorophenyl)-4-hydroxyiminopiperidine-1-carboxylic acid
CID 173168868
[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(3-methyl-2-pyridinyl)methanone
CID 129352200
2-phenylaziridine-1-carboxylic acid
CID 87708946
1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one
CID 129352053

Frequently Asked Questions

What is the IUPAC name of sodium;boranuide;(2R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylic acid?
The IUPAC name of sodium;boranuide;(2R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylic acid (CID 174054519) is sodium;boranuide;(2R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for sodium;boranuide;(2R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylic acid?
The canonical SMILES for sodium;boranuide;(2R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylic acid is C[C@@H]1CN(C(=O)O)[C@@H](c2ccc(F)cc2)CC1O.[BH4-].[Na+].
What is the InChIKey of sodium;boranuide;(2R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylic acid?
The InChIKey is SNZNXAFHKNYNRY-VNCYAAJRSA-N. The full InChI is InChI=1S/C13H16FNO3.BH4.Na/c1-8-7-15(13(17)18)11(6-12(8)16)9-2-4-10(14)5-3-9;;/h2-5,8,11-12,16H,6-7H2,1H3,(H,17,18);1H4;/q;-1;+1/t8-,11-,12?;;/m1../s1.
What are the key properties of sodium;boranuide;(2R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylic acid?
sodium;boranuide;(2R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylic acid has a molecular weight of 291.11 g/mol, XLogP of -2.20, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;boranuide;(2R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 174054519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).