tert-butyl N-[4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]-N-methoxycarbamate

C17H27FN4O5 — CID 89456753

IUPACtert-butyl N-[4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]-N-methoxycarbamate
SMILESCON(C(=O)OC(C)(C)C)C1CCCC(F)(c2c([N+](=O)[O-])cnn2C)CC1
InChIInChI=1S/C17H27FN4O5/c1-16(2,3)27-15(23)21(26-5)12-7-6-9-17(18,10-8-12)14-13(22(24)25)11-19-20(14)4/h11-12H,6-10H2,1-5H3
InChIKeyLGKOYGFXVXCSPR-UHFFFAOYSA-N
MW386.42 g/mol
LogP3.62
Rot. Bonds4

About tert-butyl N-[4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]-N-methoxycarbamate

tert-butyl N-[4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]-N-methoxycarbamate (PubChem CID 89456753) has the molecular formula C17H27FN4O5 and a molecular weight of 386.42 g/mol. Its IUPAC name is tert-butyl N-[4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]-N-methoxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]-N-methoxycarbamate
PubChem CID89456753
Molecular FormulaC17H27FN4O5
Molecular Weight386.42 g/mol
Exact Mass386.20
IUPAC Nametert-butyl N-[4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]-N-methoxycarbamate
SMILESCON(C(=O)OC(C)(C)C)C1CCCC(F)(c2c([N+](=O)[O-])cnn2C)CC1
InChIInChI=1S/C17H27FN4O5/c1-16(2,3)27-15(23)21(26-5)12-7-6-9-17(18,10-8-12)14-13(22(24)25)11-19-20(14)4/h11-12H,6-10H2,1-5H3
InChIKeyLGKOYGFXVXCSPR-UHFFFAOYSA-N
XLogP3.62
TPSA99.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
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-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]-N-methoxycarbamate?
The IUPAC name of tert-butyl N-[4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]-N-methoxycarbamate (CID 89456753) is tert-butyl N-[4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]-N-methoxycarbamate.
What is the SMILES notation for tert-butyl N-[4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]-N-methoxycarbamate?
The canonical SMILES for tert-butyl N-[4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]-N-methoxycarbamate is CON(C(=O)OC(C)(C)C)C1CCCC(F)(c2c([N+](=O)[O-])cnn2C)CC1.
What is the InChIKey of tert-butyl N-[4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]-N-methoxycarbamate?
The InChIKey is LGKOYGFXVXCSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4O5/c1-16(2,3)27-15(23)21(26-5)12-7-6-9-17(18,10-8-12)14-13(22(24)25)11-19-20(14)4/h11-12H,6-10H2,1-5H3.
What are the key properties of tert-butyl N-[4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]-N-methoxycarbamate?
tert-butyl N-[4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]-N-methoxycarbamate has a molecular weight of 386.42 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-fluoro-4-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]-N-methoxycarbamate is sourced from PubChem (CID 89456753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).