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

C17H19FN4O4 — CID 90154833

IUPACtert-butyl N-[6-[(4-fluorophenyl)methylamino]-3-nitro-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H19FN4O4/c1-17(2,3)26-16(23)21-15-13(22(24)25)8-9-14(20-15)19-10-11-4-6-12(18)7-5-11/h4-9H,10H2,1-3H3,(H2,19,20,21,23)
InChIKeyZKZMETBTALVOOM-UHFFFAOYSA-N
MW362.36 g/mol
LogP4.09
Rot. Bonds5

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

tert-butyl N-[6-[(4-fluorophenyl)methylamino]-3-nitro-2-pyridinyl]carbamate (PubChem CID 90154833) has the molecular formula C17H19FN4O4 and a molecular weight of 362.36 g/mol. Its IUPAC name is tert-butyl N-[6-[(4-fluorophenyl)methylamino]-3-nitro-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[(4-fluorophenyl)methylamino]-3-nitro-2-pyridinyl]carbamate
PubChem CID90154833
Molecular FormulaC17H19FN4O4
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC Nametert-butyl N-[6-[(4-fluorophenyl)methylamino]-3-nitro-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H19FN4O4/c1-17(2,3)26-16(23)21-15-13(22(24)25)8-9-14(20-15)19-10-11-4-6-12(18)7-5-11/h4-9H,10H2,1-3H3,(H2,19,20,21,23)
InChIKeyZKZMETBTALVOOM-UHFFFAOYSA-N
XLogP4.09
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[6-[(4-fluorophenyl)methylamino]-3-nitro-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-[(4-fluorophenyl)methylamino]-3-nitro-2-pyridinyl]carbamate (CID 90154833) is tert-butyl N-[6-[(4-fluorophenyl)methylamino]-3-nitro-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[(4-fluorophenyl)methylamino]-3-nitro-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[(4-fluorophenyl)methylamino]-3-nitro-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[6-[(4-fluorophenyl)methylamino]-3-nitro-2-pyridinyl]carbamate?
The InChIKey is ZKZMETBTALVOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O4/c1-17(2,3)26-16(23)21-15-13(22(24)25)8-9-14(20-15)19-10-11-4-6-12(18)7-5-11/h4-9H,10H2,1-3H3,(H2,19,20,21,23).
What are the key properties of tert-butyl N-[6-[(4-fluorophenyl)methylamino]-3-nitro-2-pyridinyl]carbamate?
tert-butyl N-[6-[(4-fluorophenyl)methylamino]-3-nitro-2-pyridinyl]carbamate has a molecular weight of 362.36 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[(4-fluorophenyl)methylamino]-3-nitro-2-pyridinyl]carbamate is sourced from PubChem (CID 90154833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).