tert-butyl N-[[4-fluoro-1-hydroxy-4-(1-methyl-4-nitropyrazol-5-yl)cyclohexyl]methyl]carbamate

C16H25FN4O5 — CID 86680049

IUPACtert-butyl N-[[4-fluoro-1-hydroxy-4-(1-methyl-4-nitropyrazol-5-yl)cyclohexyl]methyl]carbamate
SMILESCn1ncc([N+](=O)[O-])c1C1(F)CCC(O)(CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H25FN4O5/c1-14(2,3)26-13(22)18-10-15(23)5-7-16(17,8-6-15)12-11(21(24)25)9-19-20(12)4/h9,23H,5-8,10H2,1-4H3,(H,18,22)
InChIKeyGUZCCMZGSJXOGX-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.32
Rot. Bonds4

About tert-butyl N-[[4-fluoro-1-hydroxy-4-(1-methyl-4-nitropyrazol-5-yl)cyclohexyl]methyl]carbamate

tert-butyl N-[[4-fluoro-1-hydroxy-4-(1-methyl-4-nitropyrazol-5-yl)cyclohexyl]methyl]carbamate (PubChem CID 86680049) has the molecular formula C16H25FN4O5 and a molecular weight of 372.40 g/mol. Its IUPAC name is tert-butyl N-[[4-fluoro-1-hydroxy-4-(1-methyl-4-nitropyrazol-5-yl)cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-fluoro-1-hydroxy-4-(1-methyl-4-nitropyrazol-5-yl)cyclohexyl]methyl]carbamate
PubChem CID86680049
Molecular FormulaC16H25FN4O5
Molecular Weight372.40 g/mol
Exact Mass372.18
IUPAC Nametert-butyl N-[[4-fluoro-1-hydroxy-4-(1-methyl-4-nitropyrazol-5-yl)cyclohexyl]methyl]carbamate
SMILESCn1ncc([N+](=O)[O-])c1C1(F)CCC(O)(CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H25FN4O5/c1-14(2,3)26-13(22)18-10-15(23)5-7-16(17,8-6-15)12-11(21(24)25)9-19-20(12)4/h9,23H,5-8,10H2,1-4H3,(H,18,22)
InChIKeyGUZCCMZGSJXOGX-UHFFFAOYSA-N
XLogP2.32
TPSA119.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[[4-fluoro-1-hydroxy-4-(1-methyl-4-nitropyrazol-5-yl)cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-fluoro-1-hydroxy-4-(1-methyl-4-nitropyrazol-5-yl)cyclohexyl]methyl]carbamate (CID 86680049) is tert-butyl N-[[4-fluoro-1-hydroxy-4-(1-methyl-4-nitropyrazol-5-yl)cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-fluoro-1-hydroxy-4-(1-methyl-4-nitropyrazol-5-yl)cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-fluoro-1-hydroxy-4-(1-methyl-4-nitropyrazol-5-yl)cyclohexyl]methyl]carbamate is Cn1ncc([N+](=O)[O-])c1C1(F)CCC(O)(CNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[[4-fluoro-1-hydroxy-4-(1-methyl-4-nitropyrazol-5-yl)cyclohexyl]methyl]carbamate?
The InChIKey is GUZCCMZGSJXOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN4O5/c1-14(2,3)26-13(22)18-10-15(23)5-7-16(17,8-6-15)12-11(21(24)25)9-19-20(12)4/h9,23H,5-8,10H2,1-4H3,(H,18,22).
What are the key properties of tert-butyl N-[[4-fluoro-1-hydroxy-4-(1-methyl-4-nitropyrazol-5-yl)cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-fluoro-1-hydroxy-4-(1-methyl-4-nitropyrazol-5-yl)cyclohexyl]methyl]carbamate has a molecular weight of 372.40 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-fluoro-1-hydroxy-4-(1-methyl-4-nitropyrazol-5-yl)cyclohexyl]methyl]carbamate is sourced from PubChem (CID 86680049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).