tert-butyl N-[2-(3-fluoropyridine-2-carbonyl)-6-isocyano-3-pyridinyl]carbamate

C17H15FN4O3 — CID 171608847

IUPACtert-butyl N-[2-(3-fluoropyridine-2-carbonyl)-6-isocyano-3-pyridinyl]carbamate
SMILES[C-]#[N+]c1ccc(NC(=O)OC(C)(C)C)c(C(=O)c2ncccc2F)n1
InChIInChI=1S/C17H15FN4O3/c1-17(2,3)25-16(24)21-11-7-8-12(19-4)22-14(11)15(23)13-10(18)6-5-9-20-13/h5-9H,1-3H3,(H,21,24)
InChIKeyDTBXOOFJFXQFCF-UHFFFAOYSA-N
MW342.33 g/mol
LogP3.74
Rot. Bonds3

About tert-butyl N-[2-(3-fluoropyridine-2-carbonyl)-6-isocyano-3-pyridinyl]carbamate

tert-butyl N-[2-(3-fluoropyridine-2-carbonyl)-6-isocyano-3-pyridinyl]carbamate (PubChem CID 171608847) has the molecular formula C17H15FN4O3 and a molecular weight of 342.33 g/mol. Its IUPAC name is tert-butyl N-[2-(3-fluoropyridine-2-carbonyl)-6-isocyano-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-fluoropyridine-2-carbonyl)-6-isocyano-3-pyridinyl]carbamate
PubChem CID171608847
Molecular FormulaC17H15FN4O3
Molecular Weight342.33 g/mol
Exact Mass342.11
IUPAC Nametert-butyl N-[2-(3-fluoropyridine-2-carbonyl)-6-isocyano-3-pyridinyl]carbamate
SMILES[C-]#[N+]c1ccc(NC(=O)OC(C)(C)C)c(C(=O)c2ncccc2F)n1
InChIInChI=1S/C17H15FN4O3/c1-17(2,3)25-16(24)21-11-7-8-12(19-4)22-14(11)15(23)13-10(18)6-5-9-20-13/h5-9H,1-3H3,(H,21,24)
InChIKeyDTBXOOFJFXQFCF-UHFFFAOYSA-N
XLogP3.74
TPSA85.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-[3,4-dichloro-2-(3-fluoropyridine-2-carbonyl)anilino]-1-oxopropan-2-yl]carbamate
CID 162469173
tert-butyl N-(8-hydroxyquinolin-5-yl)carbamate
CID 66916666
tert-butyl N-(2-oxoazepin-3-yl)carbamate
CID 21224786
tert-butyl N-[2-(bromomethyl)-3-pyridinyl]carbamate
CID 133061112
tert-butyl N-(2-ethynyl-3-pyridinyl)carbamate
CID 87248899
tert-butyl N-(3-fluoro-2-methoxyphenyl)carbamate
CID 121232357
3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)pyridine-2-carboxylic acid
CID 131617499
tert-butyl N-[4-[2-[(carbamoylamino)methyl]-3-pyridinyl]-3-[(2-fluorophenyl)methyl]-2-methylphenyl]carbamate
CID 177164535
tert-butyl N-(2,3-dichloro-4-fluorophenyl)carbamate
CID 68582591
tert-butyl N-(2-bromo-3-fluoro-4-pyridinyl)carbamate
CID 118295548
tert-butyl N-(5-formylquinolin-8-yl)carbamate
CID 155816847
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-fluoropyridine-2-carbonyl)-6-isocyano-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-fluoropyridine-2-carbonyl)-6-isocyano-3-pyridinyl]carbamate (CID 171608847) is tert-butyl N-[2-(3-fluoropyridine-2-carbonyl)-6-isocyano-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-fluoropyridine-2-carbonyl)-6-isocyano-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-fluoropyridine-2-carbonyl)-6-isocyano-3-pyridinyl]carbamate is [C-]#[N+]c1ccc(NC(=O)OC(C)(C)C)c(C(=O)c2ncccc2F)n1.
What is the InChIKey of tert-butyl N-[2-(3-fluoropyridine-2-carbonyl)-6-isocyano-3-pyridinyl]carbamate?
The InChIKey is DTBXOOFJFXQFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O3/c1-17(2,3)25-16(24)21-11-7-8-12(19-4)22-14(11)15(23)13-10(18)6-5-9-20-13/h5-9H,1-3H3,(H,21,24).
What are the key properties of tert-butyl N-[2-(3-fluoropyridine-2-carbonyl)-6-isocyano-3-pyridinyl]carbamate?
tert-butyl N-[2-(3-fluoropyridine-2-carbonyl)-6-isocyano-3-pyridinyl]carbamate has a molecular weight of 342.33 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-fluoropyridine-2-carbonyl)-6-isocyano-3-pyridinyl]carbamate is sourced from PubChem (CID 171608847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).