tert-butyl 2-[(2S,6R)-1-(4-amino-2-fluorophenyl)-4-hydroxy-2,6-dimethylpiperidin-4-yl]acetate

C19H29FN2O3 — CID 156505929

IUPACtert-butyl 2-[(2S,6R)-1-(4-amino-2-fluorophenyl)-4-hydroxy-2,6-dimethylpiperidin-4-yl]acetate
SMILESC[C@@H]1CC(O)(CC(=O)OC(C)(C)C)C[C@H](C)N1c1ccc(N)cc1F
InChIInChI=1S/C19H29FN2O3/c1-12-9-19(24,11-17(23)25-18(3,4)5)10-13(2)22(12)16-7-6-14(21)8-15(16)20/h6-8,12-13,24H,9-11,21H2,1-5H3/t12-,13+,19?
InChIKeyHLSSIWALAKMPDT-ZHZUQJFRSA-N
MW352.45 g/mol
LogP3.25
Rot. Bonds3

About tert-butyl 2-[(2S,6R)-1-(4-amino-2-fluorophenyl)-4-hydroxy-2,6-dimethylpiperidin-4-yl]acetate

tert-butyl 2-[(2S,6R)-1-(4-amino-2-fluorophenyl)-4-hydroxy-2,6-dimethylpiperidin-4-yl]acetate (PubChem CID 156505929) has the molecular formula C19H29FN2O3 and a molecular weight of 352.45 g/mol. Its IUPAC name is tert-butyl 2-[(2S,6R)-1-(4-amino-2-fluorophenyl)-4-hydroxy-2,6-dimethylpiperidin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S,6R)-1-(4-amino-2-fluorophenyl)-4-hydroxy-2,6-dimethylpiperidin-4-yl]acetate
PubChem CID156505929
Molecular FormulaC19H29FN2O3
Molecular Weight352.45 g/mol
Exact Mass352.22
IUPAC Nametert-butyl 2-[(2S,6R)-1-(4-amino-2-fluorophenyl)-4-hydroxy-2,6-dimethylpiperidin-4-yl]acetate
SMILESC[C@@H]1CC(O)(CC(=O)OC(C)(C)C)C[C@H](C)N1c1ccc(N)cc1F
InChIInChI=1S/C19H29FN2O3/c1-12-9-19(24,11-17(23)25-18(3,4)5)10-13(2)22(12)16-7-6-14(21)8-15(16)20/h6-8,12-13,24H,9-11,21H2,1-5H3/t12-,13+,19?
InChIKeyHLSSIWALAKMPDT-ZHZUQJFRSA-N
XLogP3.25
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-((3R,4S)-3-(2-((4-fluorophenyl)(methyl)amino)ethyl)piperidin-4-yl)acetic acid
CID 77059007
6-(4-Amino-2-fluorophenyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 90104225
1-(4-Amino-2-fluorophenyl)piperidine-3-carboxylic acid
CID 133654758
tert-butyl 2-[(2R,6S)-1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxy-2,6-dimethylpiperidin-4-yl]acetate
CID 156505504
tert-butyl 2-[(4R)-1-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxyazepan-4-yl]acetate
CID 156505600
Tert-butyl 2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxyazepan-4-yl]acetate
CID 156505603
Tert-butyl 2-[1-(3-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate
CID 156505606
Tert-butyl 2-[1-(4-amino-3-fluorophenyl)-4-hydroxypiperidin-4-yl]acetate
CID 156505659
Tert-butyl 2-[1-[4-amino-2-(difluoromethyl)phenyl]-4-hydroxypiperidin-4-yl]acetate
CID 156505662
butyl 2-[(2R,6S)-1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxy-2,6-dimethylpiperidin-4-yl]acetate
CID 156505689
3-[3-Fluoro-4-[4-hydroxy-4-(2-methoxy-2-oxoethyl)piperidin-1-yl]anilino]propanoic acid
CID 156505736
Tert-butyl 2-[1-(4-amino-2,6-difluorophenyl)-4-hydroxypiperidin-4-yl]acetate
CID 156505748

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S,6R)-1-(4-amino-2-fluorophenyl)-4-hydroxy-2,6-dimethylpiperidin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(2S,6R)-1-(4-amino-2-fluorophenyl)-4-hydroxy-2,6-dimethylpiperidin-4-yl]acetate (CID 156505929) is tert-butyl 2-[(2S,6R)-1-(4-amino-2-fluorophenyl)-4-hydroxy-2,6-dimethylpiperidin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2S,6R)-1-(4-amino-2-fluorophenyl)-4-hydroxy-2,6-dimethylpiperidin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2S,6R)-1-(4-amino-2-fluorophenyl)-4-hydroxy-2,6-dimethylpiperidin-4-yl]acetate is C[C@@H]1CC(O)(CC(=O)OC(C)(C)C)C[C@H](C)N1c1ccc(N)cc1F.
What is the InChIKey of tert-butyl 2-[(2S,6R)-1-(4-amino-2-fluorophenyl)-4-hydroxy-2,6-dimethylpiperidin-4-yl]acetate?
The InChIKey is HLSSIWALAKMPDT-ZHZUQJFRSA-N. The full InChI is InChI=1S/C19H29FN2O3/c1-12-9-19(24,11-17(23)25-18(3,4)5)10-13(2)22(12)16-7-6-14(21)8-15(16)20/h6-8,12-13,24H,9-11,21H2,1-5H3/t12-,13+,19?.
What are the key properties of tert-butyl 2-[(2S,6R)-1-(4-amino-2-fluorophenyl)-4-hydroxy-2,6-dimethylpiperidin-4-yl]acetate?
tert-butyl 2-[(2S,6R)-1-(4-amino-2-fluorophenyl)-4-hydroxy-2,6-dimethylpiperidin-4-yl]acetate has a molecular weight of 352.45 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S,6R)-1-(4-amino-2-fluorophenyl)-4-hydroxy-2,6-dimethylpiperidin-4-yl]acetate is sourced from PubChem (CID 156505929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).