tert-butyl N-[4-[5-fluoro-6-[(E)-hydroxyiminomethyl]-2-pyridinyl]but-3-ynyl]carbamate

C15H18FN3O3 — CID 138567887

IUPACtert-butyl N-[4-[5-fluoro-6-[(E)-hydroxyiminomethyl]-2-pyridinyl]but-3-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC#Cc1ccc(F)c(/C=N/O)n1
InChIInChI=1S/C15H18FN3O3/c1-15(2,3)22-14(20)17-9-5-4-6-11-7-8-12(16)13(19-11)10-18-21/h7-8,10,21H,5,9H2,1-3H3,(H,17,20)/b18-10+
InChIKeyNXZYSLVFQUJHCF-VCHYOVAHSA-N
MW307.32 g/mol
LogP2.30
Rot. Bonds3

About tert-butyl N-[4-[5-fluoro-6-[(E)-hydroxyiminomethyl]-2-pyridinyl]but-3-ynyl]carbamate

tert-butyl N-[4-[5-fluoro-6-[(E)-hydroxyiminomethyl]-2-pyridinyl]but-3-ynyl]carbamate (PubChem CID 138567887) has the molecular formula C15H18FN3O3 and a molecular weight of 307.32 g/mol. Its IUPAC name is tert-butyl N-[4-[5-fluoro-6-[(E)-hydroxyiminomethyl]-2-pyridinyl]but-3-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[5-fluoro-6-[(E)-hydroxyiminomethyl]-2-pyridinyl]but-3-ynyl]carbamate
PubChem CID138567887
Molecular FormulaC15H18FN3O3
Molecular Weight307.32 g/mol
Exact Mass307.13
IUPAC Nametert-butyl N-[4-[5-fluoro-6-[(E)-hydroxyiminomethyl]-2-pyridinyl]but-3-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC#Cc1ccc(F)c(/C=N/O)n1
InChIInChI=1S/C15H18FN3O3/c1-15(2,3)22-14(20)17-9-5-4-6-11-7-8-12(16)13(19-11)10-18-21/h7-8,10,21H,5,9H2,1-3H3,(H,17,20)/b18-10+
InChIKeyNXZYSLVFQUJHCF-VCHYOVAHSA-N
XLogP2.30
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[2-(2-phenylethynyl)phenyl]but-3-ynyl]carbamate
CID 51356016
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tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate
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tert-butyl N-[4-(2,3,6-trifluorophenyl)but-3-enyl]carbamate
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tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
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tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate
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tert-butyl N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]ethyl]carbamate
CID 124575856
tert-butyl N-(7-phenylhept-6-ynyl)carbamate
CID 12035507
tert-butyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate
CID 118417938
methyl 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
CID 152819284
tert-butyl N-[3-(6-fluoro-2-pyridinyl)prop-2-enyl]carbamate
CID 169466951

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-fluoro-6-[(E)-hydroxyiminomethyl]-2-pyridinyl]but-3-ynyl]carbamate?
The IUPAC name of tert-butyl N-[4-[5-fluoro-6-[(E)-hydroxyiminomethyl]-2-pyridinyl]but-3-ynyl]carbamate (CID 138567887) is tert-butyl N-[4-[5-fluoro-6-[(E)-hydroxyiminomethyl]-2-pyridinyl]but-3-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[5-fluoro-6-[(E)-hydroxyiminomethyl]-2-pyridinyl]but-3-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[5-fluoro-6-[(E)-hydroxyiminomethyl]-2-pyridinyl]but-3-ynyl]carbamate is CC(C)(C)OC(=O)NCCC#Cc1ccc(F)c(/C=N/O)n1.
What is the InChIKey of tert-butyl N-[4-[5-fluoro-6-[(E)-hydroxyiminomethyl]-2-pyridinyl]but-3-ynyl]carbamate?
The InChIKey is NXZYSLVFQUJHCF-VCHYOVAHSA-N. The full InChI is InChI=1S/C15H18FN3O3/c1-15(2,3)22-14(20)17-9-5-4-6-11-7-8-12(16)13(19-11)10-18-21/h7-8,10,21H,5,9H2,1-3H3,(H,17,20)/b18-10+.
What are the key properties of tert-butyl N-[4-[5-fluoro-6-[(E)-hydroxyiminomethyl]-2-pyridinyl]but-3-ynyl]carbamate?
tert-butyl N-[4-[5-fluoro-6-[(E)-hydroxyiminomethyl]-2-pyridinyl]but-3-ynyl]carbamate has a molecular weight of 307.32 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[5-fluoro-6-[(E)-hydroxyiminomethyl]-2-pyridinyl]but-3-ynyl]carbamate is sourced from PubChem (CID 138567887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).