tert-butyl (2S,3R)-2-(4-fluorophenyl)-3-nitropiperidine-1-carboxylate

C16H21FN2O4 — CID 46951293

IUPACtert-butyl (2S,3R)-2-(4-fluorophenyl)-3-nitropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C16H21FN2O4/c1-16(2,3)23-15(20)18-10-4-5-13(19(21)22)14(18)11-6-8-12(17)9-7-11/h6-9,13-14H,4-5,10H2,1-3H3/t13-,14+/m1/s1
InChIKeyQAPYFCVBMZVWHR-KGLIPLIRSA-N
MW324.35 g/mol
LogP3.54
Rot. Bonds2

About tert-butyl (2S,3R)-2-(4-fluorophenyl)-3-nitropiperidine-1-carboxylate

tert-butyl (2S,3R)-2-(4-fluorophenyl)-3-nitropiperidine-1-carboxylate (PubChem CID 46951293) has the molecular formula C16H21FN2O4 and a molecular weight of 324.35 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-(4-fluorophenyl)-3-nitropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-(4-fluorophenyl)-3-nitropiperidine-1-carboxylate
PubChem CID46951293
Molecular FormulaC16H21FN2O4
Molecular Weight324.35 g/mol
Exact Mass324.15
IUPAC Nametert-butyl (2S,3R)-2-(4-fluorophenyl)-3-nitropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C16H21FN2O4/c1-16(2,3)23-15(20)18-10-4-5-13(19(21)22)14(18)11-6-8-12(17)9-7-11/h6-9,13-14H,4-5,10H2,1-3H3/t13-,14+/m1/s1
InChIKeyQAPYFCVBMZVWHR-KGLIPLIRSA-N
XLogP3.54
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 103846096
tert-butyl (2S,3R)-3-hydroxy-2-phenylpiperidine-1-carboxylate;tert-butyl (2R,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 167995330
tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502
tert-butyl (2R,3R)-2-(4-fluorophenyl)-3-(3-methoxy-3-oxopropyl)-3-nitropiperidine-1-carboxylate
CID 95850255
tert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724029
tert-butyl 2-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 135283904
tert-butyl 2-[(2,4,6-trifluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106638684
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
4-[3-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 83855972
tert-butyl 2-(5-fluoro-2-pyridinyl)pyrrolidine-1-carboxylate
CID 126492165
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-(4-fluorophenyl)-3-nitropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-2-(4-fluorophenyl)-3-nitropiperidine-1-carboxylate (CID 46951293) is tert-butyl (2S,3R)-2-(4-fluorophenyl)-3-nitropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-2-(4-fluorophenyl)-3-nitropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-2-(4-fluorophenyl)-3-nitropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(F)cc1.
What is the InChIKey of tert-butyl (2S,3R)-2-(4-fluorophenyl)-3-nitropiperidine-1-carboxylate?
The InChIKey is QAPYFCVBMZVWHR-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H21FN2O4/c1-16(2,3)23-15(20)18-10-4-5-13(19(21)22)14(18)11-6-8-12(17)9-7-11/h6-9,13-14H,4-5,10H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-2-(4-fluorophenyl)-3-nitropiperidine-1-carboxylate?
tert-butyl (2S,3R)-2-(4-fluorophenyl)-3-nitropiperidine-1-carboxylate has a molecular weight of 324.35 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-(4-fluorophenyl)-3-nitropiperidine-1-carboxylate is sourced from PubChem (CID 46951293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).