tert-butyl (3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidine-1-carboxylate

C17H25FN2O3 — CID 169122818

IUPACtert-butyl (3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1Nc1ccc(F)cc1O
InChIInChI=1S/C17H25FN2O3/c1-11-10-20(16(22)23-17(2,3)4)8-7-13(11)19-14-6-5-12(18)9-15(14)21/h5-6,9,11,13,19,21H,7-8,10H2,1-4H3/t11-,13+/m0/s1
InChIKeyXLSRCSIEIDLWIB-WCQYABFASA-N
MW324.40 g/mol
LogP3.59
Rot. Bonds2

About tert-butyl (3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidine-1-carboxylate

tert-butyl (3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidine-1-carboxylate (PubChem CID 169122818) has the molecular formula C17H25FN2O3 and a molecular weight of 324.40 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidine-1-carboxylate
PubChem CID169122818
Molecular FormulaC17H25FN2O3
Molecular Weight324.40 g/mol
Exact Mass324.18
IUPAC Nametert-butyl (3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1Nc1ccc(F)cc1O
InChIInChI=1S/C17H25FN2O3/c1-11-10-20(16(22)23-17(2,3)4)8-7-13(11)19-14-6-5-12(18)9-15(14)21/h5-6,9,11,13,19,21H,7-8,10H2,1-4H3/t11-,13+/m0/s1
InChIKeyXLSRCSIEIDLWIB-WCQYABFASA-N
XLogP3.59
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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 (3R,4R)-4-(4-fluoroanilino)-3-methylpiperidine-1-carboxylate
CID 169123473
tert-butyl (3R,4R)-4-(4-chloro-2-methoxyanilino)-3-methylpiperidine-1-carboxylate
CID 169123039
tert-butyl (3S,4S)-3-acetyloxy-4-[5-fluoro-2-(hydroxyamino)anilino]piperidine-1-carboxylate
CID 88874835
tert-butyl (3R,4R)-3-(2,4-difluorophenyl)-4-(methylamino)piperidine-1-carboxylate
CID 58990671
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 4-[(2,4-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 9209463
3-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 59830093
tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055
tert-butyl (3R,4R)-4-[[6-[(4-fluorophenyl)methyl]-3-methyl-1,2,4-triazin-5-yl]amino]-3-methylpiperidine-1-carboxylate
CID 156875232
tert-butyl 3-(4-fluoro-2-methylbenzoyl)pyrrolidine-1-carboxylate
CID 107091958

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidine-1-carboxylate (CID 169122818) is tert-butyl (3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1Nc1ccc(F)cc1O.
What is the InChIKey of tert-butyl (3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidine-1-carboxylate?
The InChIKey is XLSRCSIEIDLWIB-WCQYABFASA-N. The full InChI is InChI=1S/C17H25FN2O3/c1-11-10-20(16(22)23-17(2,3)4)8-7-13(11)19-14-6-5-12(18)9-15(14)21/h5-6,9,11,13,19,21H,7-8,10H2,1-4H3/t11-,13+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidine-1-carboxylate?
tert-butyl (3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidine-1-carboxylate has a molecular weight of 324.40 g/mol, XLogP of 3.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 169122818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).