tert-butyl N-(6-chloro-3-nitro-2-pyridinyl)-N-[(4-fluorophenyl)methyl]carbamate

C17H17ClFN3O4 — CID 87285223

IUPACtert-butyl N-(6-chloro-3-nitro-2-pyridinyl)-N-[(4-fluorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(F)cc1)c1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H17ClFN3O4/c1-17(2,3)26-16(23)21(10-11-4-6-12(19)7-5-11)15-13(22(24)25)8-9-14(18)20-15/h4-9H,10H2,1-3H3
InChIKeyGXBWAAGCIXYBLA-UHFFFAOYSA-N
MW381.79 g/mol
LogP4.72
Rot. Bonds4

About tert-butyl N-(6-chloro-3-nitro-2-pyridinyl)-N-[(4-fluorophenyl)methyl]carbamate

tert-butyl N-(6-chloro-3-nitro-2-pyridinyl)-N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 87285223) has the molecular formula C17H17ClFN3O4 and a molecular weight of 381.79 g/mol. Its IUPAC name is tert-butyl N-(6-chloro-3-nitro-2-pyridinyl)-N-[(4-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-chloro-3-nitro-2-pyridinyl)-N-[(4-fluorophenyl)methyl]carbamate
PubChem CID87285223
Molecular FormulaC17H17ClFN3O4
Molecular Weight381.79 g/mol
Exact Mass381.09
IUPAC Nametert-butyl N-(6-chloro-3-nitro-2-pyridinyl)-N-[(4-fluorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(F)cc1)c1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H17ClFN3O4/c1-17(2,3)26-16(23)21(10-11-4-6-12(19)7-5-11)15-13(22(24)25)8-9-14(18)20-15/h4-9H,10H2,1-3H3
InChIKeyGXBWAAGCIXYBLA-UHFFFAOYSA-N
XLogP4.72
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.79
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-(6-chloro-3-nitro-2-pyridinyl)-N-[(4-fluorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-(6-chloro-3-nitro-2-pyridinyl)-N-[(4-fluorophenyl)methyl]carbamate (CID 87285223) is tert-butyl N-(6-chloro-3-nitro-2-pyridinyl)-N-[(4-fluorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-(6-chloro-3-nitro-2-pyridinyl)-N-[(4-fluorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-(6-chloro-3-nitro-2-pyridinyl)-N-[(4-fluorophenyl)methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(F)cc1)c1nc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-(6-chloro-3-nitro-2-pyridinyl)-N-[(4-fluorophenyl)methyl]carbamate?
The InChIKey is GXBWAAGCIXYBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O4/c1-17(2,3)26-16(23)21(10-11-4-6-12(19)7-5-11)15-13(22(24)25)8-9-14(18)20-15/h4-9H,10H2,1-3H3.
What are the key properties of tert-butyl N-(6-chloro-3-nitro-2-pyridinyl)-N-[(4-fluorophenyl)methyl]carbamate?
tert-butyl N-(6-chloro-3-nitro-2-pyridinyl)-N-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 381.79 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-chloro-3-nitro-2-pyridinyl)-N-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 87285223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).