tert-butyl (3R)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate

C17H23FN2O5 — CID 176741713

IUPACtert-butyl (3R)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc([N+](=O)[O-])cc2F)[C@@H](CO)C1
InChIInChI=1S/C17H23FN2O5/c1-17(2,3)25-16(22)19-7-6-13(11(9-19)10-21)14-5-4-12(20(23)24)8-15(14)18/h4-5,8,11,13,21H,6-7,9-10H2,1-3H3/t11-,13?/m1/s1
InChIKeyMNYWMJFLMKNBSH-JTDNENJMSA-N
MW354.38 g/mol
LogP3.07
Rot. Bonds3

About tert-butyl (3R)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate

tert-butyl (3R)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 176741713) has the molecular formula C17H23FN2O5 and a molecular weight of 354.38 g/mol. Its IUPAC name is tert-butyl (3R)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
PubChem CID176741713
Molecular FormulaC17H23FN2O5
Molecular Weight354.38 g/mol
Exact Mass354.16
IUPAC Nametert-butyl (3R)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc([N+](=O)[O-])cc2F)[C@@H](CO)C1
InChIInChI=1S/C17H23FN2O5/c1-17(2,3)25-16(22)19-7-6-13(11(9-19)10-21)14-5-4-12(20(23)24)8-15(14)18/h4-5,8,11,13,21H,6-7,9-10H2,1-3H3/t11-,13?/m1/s1
InChIKeyMNYWMJFLMKNBSH-JTDNENJMSA-N
XLogP3.07
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate (CID 176741713) is tert-butyl (3R)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc([N+](=O)[O-])cc2F)[C@@H](CO)C1.
What is the InChIKey of tert-butyl (3R)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate?
The InChIKey is MNYWMJFLMKNBSH-JTDNENJMSA-N. The full InChI is InChI=1S/C17H23FN2O5/c1-17(2,3)25-16(22)19-7-6-13(11(9-19)10-21)14-5-4-12(20(23)24)8-15(14)18/h4-5,8,11,13,21H,6-7,9-10H2,1-3H3/t11-,13?/m1/s1.
What are the key properties of tert-butyl (3R)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate?
tert-butyl (3R)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 354.38 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 176741713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).