tert-butyl 2-[1-(3-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate

C17H23FN2O5 — CID 156505606

IUPACtert-butyl 2-[1-(3-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1(O)CCN(c2ccc([N+](=O)[O-])c(F)c2)CC1
InChIInChI=1S/C17H23FN2O5/c1-16(2,3)25-15(21)11-17(22)6-8-19(9-7-17)12-4-5-14(20(23)24)13(18)10-12/h4-5,10,22H,6-9,11H2,1-3H3
InChIKeyMQBKKLCKHOTYFO-UHFFFAOYSA-N
MW354.38 g/mol
LogP2.80
Rot. Bonds4

About tert-butyl 2-[1-(3-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate

tert-butyl 2-[1-(3-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate (PubChem CID 156505606) has the molecular formula C17H23FN2O5 and a molecular weight of 354.38 g/mol. Its IUPAC name is tert-butyl 2-[1-(3-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-(3-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate
PubChem CID156505606
Molecular FormulaC17H23FN2O5
Molecular Weight354.38 g/mol
Exact Mass354.16
IUPAC Nametert-butyl 2-[1-(3-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1(O)CCN(c2ccc([N+](=O)[O-])c(F)c2)CC1
InChIInChI=1S/C17H23FN2O5/c1-16(2,3)25-15(21)11-17(22)6-8-19(9-7-17)12-4-5-14(20(23)24)13(18)10-12/h4-5,10,22H,6-9,11H2,1-3H3
InChIKeyMQBKKLCKHOTYFO-UHFFFAOYSA-N
XLogP2.80
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[1-(2,6-dichloro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate
CID 156798394
1-[4-(3-fluoro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 21278913
methyl 2-formyl-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]benzoate
CID 171069862
tert-butyl 4-(4-amino-3-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-(3-fluoro-4-nitrophenyl)piperazine-1-carboxylate;2,4-difluoro-1-nitrobenzene
CID 159928481
tert-butyl 2-[1-(4-amino-5-fluoro-2-methylphenyl)-4-hydroxypiperidin-4-yl]acetate
CID 163780282
tert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-hydroxyazepan-4-yl]acetate
CID 156505867
tert-butyl N-[(3S,4S)-1-(3-fluoro-4-nitrophenyl)-4-methylpyrrolidin-3-yl]carbamate
CID 139774830
tert-butyl N-ethyl-N-(3-fluoro-4-nitrophenyl)carbamate
CID 125115881
tert-butyl N-[[1-(4-bromo-2-nitrophenyl)-4-hydroxypiperidin-4-yl]methyl]carbamate
CID 178082221
tert-butyl N-(2-bromo-3-fluoro-6-nitrophenyl)-N-methylcarbamate
CID 171554867
3-[2-fluoro-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]-5-methylanilino]propanoic acid
CID 163750242
1-[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104613685

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(3-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[1-(3-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate (CID 156505606) is tert-butyl 2-[1-(3-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-(3-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-(3-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate is CC(C)(C)OC(=O)CC1(O)CCN(c2ccc([N+](=O)[O-])c(F)c2)CC1.
What is the InChIKey of tert-butyl 2-[1-(3-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate?
The InChIKey is MQBKKLCKHOTYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O5/c1-16(2,3)25-15(21)11-17(22)6-8-19(9-7-17)12-4-5-14(20(23)24)13(18)10-12/h4-5,10,22H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 2-[1-(3-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate?
tert-butyl 2-[1-(3-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate has a molecular weight of 354.38 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(3-fluoro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate is sourced from PubChem (CID 156505606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).