tert-butyl 2-[1-(4-amino-5-fluoro-2-methylphenyl)-4-hydroxypiperidin-4-yl]acetate

C18H27FN2O3 — CID 163780282

IUPACtert-butyl 2-[1-(4-amino-5-fluoro-2-methylphenyl)-4-hydroxypiperidin-4-yl]acetate
SMILESCc1cc(N)c(F)cc1N1CCC(O)(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H27FN2O3/c1-12-9-14(20)13(19)10-15(12)21-7-5-18(23,6-8-21)11-16(22)24-17(2,3)4/h9-10,23H,5-8,11,20H2,1-4H3
InChIKeyMNZZPAARAKMCKD-UHFFFAOYSA-N
MW338.42 g/mol
LogP2.78
Rot. Bonds3

About tert-butyl 2-[1-(4-amino-5-fluoro-2-methylphenyl)-4-hydroxypiperidin-4-yl]acetate

tert-butyl 2-[1-(4-amino-5-fluoro-2-methylphenyl)-4-hydroxypiperidin-4-yl]acetate (PubChem CID 163780282) has the molecular formula C18H27FN2O3 and a molecular weight of 338.42 g/mol. Its IUPAC name is tert-butyl 2-[1-(4-amino-5-fluoro-2-methylphenyl)-4-hydroxypiperidin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-(4-amino-5-fluoro-2-methylphenyl)-4-hydroxypiperidin-4-yl]acetate
PubChem CID163780282
Molecular FormulaC18H27FN2O3
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC Nametert-butyl 2-[1-(4-amino-5-fluoro-2-methylphenyl)-4-hydroxypiperidin-4-yl]acetate
SMILESCc1cc(N)c(F)cc1N1CCC(O)(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H27FN2O3/c1-12-9-14(20)13(19)10-15(12)21-7-5-18(23,6-8-21)11-16(22)24-17(2,3)4/h9-10,23H,5-8,11,20H2,1-4H3
InChIKeyMNZZPAARAKMCKD-UHFFFAOYSA-N
XLogP2.78
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[1-(4-amino-5-fluoro-2-methylphenyl)-4-hydroxypiperidin-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-fluoro-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]-5-methylanilino]propanoic acid
CID 163750242
tert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-hydroxyazepan-4-yl]acetate
CID 156505867
tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperazine-1-carboxylate
CID 86725408
tert-butyl 2-[1-(3-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate
CID 156505606
tert-butyl 2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetate
CID 156506261
tert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]acetate
CID 156506108
tert-butyl 2-[1-(2,6-dichloro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate
CID 156798394
methyl 2-formyl-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]benzoate
CID 171069862
tert-butyl 9-(4-amino-5-methoxy-2-methylphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 167272919
tert-butyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate;ethane
CID 177011643
tert-butyl 2-[1-[5-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-3-fluoro-2-pyridinyl]-4-hydroxypiperidin-4-yl]acetate
CID 156798545
tert-butyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]acetate
CID 176695323

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(4-amino-5-fluoro-2-methylphenyl)-4-hydroxypiperidin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[1-(4-amino-5-fluoro-2-methylphenyl)-4-hydroxypiperidin-4-yl]acetate (CID 163780282) is tert-butyl 2-[1-(4-amino-5-fluoro-2-methylphenyl)-4-hydroxypiperidin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-(4-amino-5-fluoro-2-methylphenyl)-4-hydroxypiperidin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-(4-amino-5-fluoro-2-methylphenyl)-4-hydroxypiperidin-4-yl]acetate is Cc1cc(N)c(F)cc1N1CCC(O)(CC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-[1-(4-amino-5-fluoro-2-methylphenyl)-4-hydroxypiperidin-4-yl]acetate?
The InChIKey is MNZZPAARAKMCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O3/c1-12-9-14(20)13(19)10-15(12)21-7-5-18(23,6-8-21)11-16(22)24-17(2,3)4/h9-10,23H,5-8,11,20H2,1-4H3.
What are the key properties of tert-butyl 2-[1-(4-amino-5-fluoro-2-methylphenyl)-4-hydroxypiperidin-4-yl]acetate?
tert-butyl 2-[1-(4-amino-5-fluoro-2-methylphenyl)-4-hydroxypiperidin-4-yl]acetate has a molecular weight of 338.42 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(4-amino-5-fluoro-2-methylphenyl)-4-hydroxypiperidin-4-yl]acetate is sourced from PubChem (CID 163780282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).