tert-butyl N-[(1R,2R)-5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate

C17H27FN4O5 — CID 89457897

IUPACtert-butyl N-[(1R,2R)-5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate
SMILESCO[C@@H]1CCC(F)(c2c([N+](=O)[O-])cnn2C)CC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H27FN4O5/c1-16(2,3)27-15(23)20-11-6-8-17(18,9-7-13(11)26-5)14-12(22(24)25)10-19-21(14)4/h10-11,13H,6-9H2,1-5H3,(H,20,23)/t11-,13-,17?/m1/s1
InChIKeyMZRFAKJOERNHFB-MURHOUPQSA-N
MW386.42 g/mol
LogP2.98
Rot. Bonds4

About tert-butyl N-[(1R,2R)-5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate

tert-butyl N-[(1R,2R)-5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate (PubChem CID 89457897) has the molecular formula C17H27FN4O5 and a molecular weight of 386.42 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate
PubChem CID89457897
Molecular FormulaC17H27FN4O5
Molecular Weight386.42 g/mol
Exact Mass386.20
IUPAC Nametert-butyl N-[(1R,2R)-5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate
SMILESCO[C@@H]1CCC(F)(c2c([N+](=O)[O-])cnn2C)CC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H27FN4O5/c1-16(2,3)27-15(23)20-11-6-8-17(18,9-7-13(11)26-5)14-12(22(24)25)10-19-21(14)4/h10-11,13H,6-9H2,1-5H3,(H,20,23)/t11-,13-,17?/m1/s1
InChIKeyMZRFAKJOERNHFB-MURHOUPQSA-N
XLogP2.98
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.98
H-Bond Donors ≤ 51
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-[(1R,2R)-5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate (CID 89457897) is tert-butyl N-[(1R,2R)-5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate is CO[C@@H]1CCC(F)(c2c([N+](=O)[O-])cnn2C)CC[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R,2R)-5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate?
The InChIKey is MZRFAKJOERNHFB-MURHOUPQSA-N. The full InChI is InChI=1S/C17H27FN4O5/c1-16(2,3)27-15(23)20-11-6-8-17(18,9-7-13(11)26-5)14-12(22(24)25)10-19-21(14)4/h10-11,13H,6-9H2,1-5H3,(H,20,23)/t11-,13-,17?/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R)-5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate?
tert-butyl N-[(1R,2R)-5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate has a molecular weight of 386.42 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-5-fluoro-2-methoxy-5-(1-methyl-4-nitropyrazol-5-yl)cycloheptyl]carbamate is sourced from PubChem (CID 89457897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).