tert-butyl (3S,4S)-3-acetyloxy-4-[5-fluoro-2-(hydroxyamino)anilino]piperidine-1-carboxylate

C18H26FN3O5 — CID 88874835

IUPACtert-butyl (3S,4S)-3-acetyloxy-4-[5-fluoro-2-(hydroxyamino)anilino]piperidine-1-carboxylate
SMILESCC(=O)O[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1Nc1cc(F)ccc1NO
InChIInChI=1S/C18H26FN3O5/c1-11(23)26-16-10-22(17(24)27-18(2,3)4)8-7-14(16)20-15-9-12(19)5-6-13(15)21-25/h5-6,9,14,16,20-21,25H,7-8,10H2,1-4H3/t14-,16-/m0/s1
InChIKeyFESBCEXZFVYGMJ-HOCLYGCPSA-N
MW383.42 g/mol
LogP2.98
Rot. Bonds4

About tert-butyl (3S,4S)-3-acetyloxy-4-[5-fluoro-2-(hydroxyamino)anilino]piperidine-1-carboxylate

tert-butyl (3S,4S)-3-acetyloxy-4-[5-fluoro-2-(hydroxyamino)anilino]piperidine-1-carboxylate (PubChem CID 88874835) has the molecular formula C18H26FN3O5 and a molecular weight of 383.42 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-acetyloxy-4-[5-fluoro-2-(hydroxyamino)anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-acetyloxy-4-[5-fluoro-2-(hydroxyamino)anilino]piperidine-1-carboxylate
PubChem CID88874835
Molecular FormulaC18H26FN3O5
Molecular Weight383.42 g/mol
Exact Mass383.19
IUPAC Nametert-butyl (3S,4S)-3-acetyloxy-4-[5-fluoro-2-(hydroxyamino)anilino]piperidine-1-carboxylate
SMILESCC(=O)O[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1Nc1cc(F)ccc1NO
InChIInChI=1S/C18H26FN3O5/c1-11(23)26-16-10-22(17(24)27-18(2,3)4)8-7-14(16)20-15-9-12(19)5-6-13(15)21-25/h5-6,9,14,16,20-21,25H,7-8,10H2,1-4H3/t14-,16-/m0/s1
InChIKeyFESBCEXZFVYGMJ-HOCLYGCPSA-N
XLogP2.98
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S,4R)-4-(4-fluoro-2-methylanilino)-3-methylpiperidine-1-carboxylate
CID 169122724
tert-butyl (3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidine-1-carboxylate
CID 169122818
(3S,4S)-3-acetyloxy-4-(5-fluoro-2-nitroanilino)piperidine-1-carboxylic acid
CID 67996243
tert-butyl (3R,4R)-4-(4-fluoroanilino)-3-methylpiperidine-1-carboxylate
CID 169123473
tert-butyl (3S,4S)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate
CID 58990725
tert-butyl (3S,4R)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate
CID 58990730
tert-butyl (3R,4R)-3-(2,4-difluorophenyl)-4-(methylamino)piperidine-1-carboxylate
CID 58990671
tert-butyl (3R,4R)-3-acetyloxy-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate
CID 175661853
tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055
tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103730126
tert-butyl 4-[(2,4-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 9209463
tert-butyl 4-[(5-fluoro-2-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 17421893

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-acetyloxy-4-[5-fluoro-2-(hydroxyamino)anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-acetyloxy-4-[5-fluoro-2-(hydroxyamino)anilino]piperidine-1-carboxylate (CID 88874835) is tert-butyl (3S,4S)-3-acetyloxy-4-[5-fluoro-2-(hydroxyamino)anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-acetyloxy-4-[5-fluoro-2-(hydroxyamino)anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-acetyloxy-4-[5-fluoro-2-(hydroxyamino)anilino]piperidine-1-carboxylate is CC(=O)O[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1Nc1cc(F)ccc1NO.
What is the InChIKey of tert-butyl (3S,4S)-3-acetyloxy-4-[5-fluoro-2-(hydroxyamino)anilino]piperidine-1-carboxylate?
The InChIKey is FESBCEXZFVYGMJ-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H26FN3O5/c1-11(23)26-16-10-22(17(24)27-18(2,3)4)8-7-14(16)20-15-9-12(19)5-6-13(15)21-25/h5-6,9,14,16,20-21,25H,7-8,10H2,1-4H3/t14-,16-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-acetyloxy-4-[5-fluoro-2-(hydroxyamino)anilino]piperidine-1-carboxylate?
tert-butyl (3S,4S)-3-acetyloxy-4-[5-fluoro-2-(hydroxyamino)anilino]piperidine-1-carboxylate has a molecular weight of 383.42 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-acetyloxy-4-[5-fluoro-2-(hydroxyamino)anilino]piperidine-1-carboxylate is sourced from PubChem (CID 88874835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).