tert-butyl N-[4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-enyl]carbamate

C15H21FN2O3 — CID 170490540

IUPACtert-butyl N-[4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-enyl]carbamate
SMILESCOc1ncc(F)cc1C=CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H21FN2O3/c1-15(2,3)21-14(19)17-8-6-5-7-11-9-12(16)10-18-13(11)20-4/h5,7,9-10H,6,8H2,1-4H3,(H,17,19)
InChIKeyPYAPTRFQGGFTEX-UHFFFAOYSA-N
MW296.34 g/mol
LogP3.16
Rot. Bonds5

About tert-butyl N-[4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-enyl]carbamate

tert-butyl N-[4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-enyl]carbamate (PubChem CID 170490540) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is tert-butyl N-[4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-enyl]carbamate
PubChem CID170490540
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Nametert-butyl N-[4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-enyl]carbamate
SMILESCOc1ncc(F)cc1C=CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H21FN2O3/c1-15(2,3)21-14(19)17-8-6-5-7-11-9-12(16)10-18-13(11)20-4/h5,7,9-10H,6,8H2,1-4H3,(H,17,19)
InChIKeyPYAPTRFQGGFTEX-UHFFFAOYSA-N
XLogP3.16
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5-fluoro-2-methoxy-3-pyridinyl)-N-methylbut-3-en-1-amine
CID 170495839
tert-butyl N-[4-(2-chloro-5-fluoro-4-pyridinyl)but-3-enyl]carbamate
CID 170491537
N-[3-(5-fluoro-2-methoxy-3-pyridinyl)prop-2-enyl]acetamide
CID 169465531
tert-butyl N-[4-(2,5-dichloro-3-pyridinyl)but-3-enyl]carbamate
CID 170490185
4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-ene-1-thiol
CID 170478403
tert-butyl N-[4-(2-formyl-4,5-dimethoxyphenyl)but-3-enyl]carbamate
CID 170491319
tert-butyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate
CID 170490180
3-(5-fluoro-2-methoxy-3-pyridinyl)prop-2-en-1-amine
CID 169463640
tert-butyl N-[4-(2,6-difluoro-4-pyridinyl)but-3-enyl]carbamate
CID 170491540
tert-butyl N-[4-(2,6-difluoro-3-pyridinyl)but-3-enyl]carbamate
CID 170490190
tert-butyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-enyl]carbamate
CID 170490029
tert-butyl N-[4-(4-methyl-3-pyridinyl)but-3-enyl]carbamate
CID 170489930

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-enyl]carbamate (CID 170490540) is tert-butyl N-[4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-enyl]carbamate is COc1ncc(F)cc1C=CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-enyl]carbamate?
The InChIKey is PYAPTRFQGGFTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-15(2,3)21-14(19)17-8-6-5-7-11-9-12(16)10-18-13(11)20-4/h5,7,9-10H,6,8H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl N-[4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-enyl]carbamate?
tert-butyl N-[4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-enyl]carbamate has a molecular weight of 296.34 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-enyl]carbamate is sourced from PubChem (CID 170490540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).