tert-butyl N-[4-(6-methoxypyridazin-3-yl)but-3-enyl]carbamate

C14H21N3O3 — CID 170490124

IUPACtert-butyl N-[4-(6-methoxypyridazin-3-yl)but-3-enyl]carbamate
SMILESCOc1ccc(C=CCCNC(=O)OC(C)(C)C)nn1
InChIInChI=1S/C14H21N3O3/c1-14(2,3)20-13(18)15-10-6-5-7-11-8-9-12(19-4)17-16-11/h5,7-9H,6,10H2,1-4H3,(H,15,18)
InChIKeyVTHMJUKKCMQVTJ-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.41
Rot. Bonds5

About tert-butyl N-[4-(6-methoxypyridazin-3-yl)but-3-enyl]carbamate

tert-butyl N-[4-(6-methoxypyridazin-3-yl)but-3-enyl]carbamate (PubChem CID 170490124) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is tert-butyl N-[4-(6-methoxypyridazin-3-yl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(6-methoxypyridazin-3-yl)but-3-enyl]carbamate
PubChem CID170490124
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Nametert-butyl N-[4-(6-methoxypyridazin-3-yl)but-3-enyl]carbamate
SMILESCOc1ccc(C=CCCNC(=O)OC(C)(C)C)nn1
InChIInChI=1S/C14H21N3O3/c1-14(2,3)20-13(18)15-10-6-5-7-11-8-9-12(19-4)17-16-11/h5,7-9H,6,10H2,1-4H3,(H,15,18)
InChIKeyVTHMJUKKCMQVTJ-UHFFFAOYSA-N
XLogP2.41
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(6-chloropyridazin-3-yl)prop-2-enyl]carbamate
CID 169468523
tert-butyl N-[4-(3-amino-4-methoxyphenyl)but-3-enyl]carbamate
CID 170490557
tert-butyl N-[4-(4-fluoro-3-methoxyphenyl)but-3-enyl]carbamate
CID 170490332
tert-butyl N-[4-(4-bromo-3-methoxyphenyl)but-3-enyl]carbamate
CID 170491555
N-[4-(6-chloropyridazin-3-yl)but-3-enyl]acetamide
CID 170489699
tert-butyl N-[4-(2,6-dihydroxyphenyl)but-3-enyl]carbamate
CID 170490025
tert-butyl N-[4-(2,6-difluoro-4-pyridinyl)but-3-enyl]carbamate
CID 170491540
tert-butyl N-[4-(5-methoxy-2-methylphenyl)but-3-enyl]carbamate
CID 170490363
2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170491045
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]pyridine-2-carboxylate
CID 170490901
tert-butyl N-[4-(2-formyl-4,5-dimethoxyphenyl)but-3-enyl]carbamate
CID 170491319
tert-butyl N-[4-(2-methoxy-5-methylphenyl)but-3-enyl]carbamate
CID 170490365

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(6-methoxypyridazin-3-yl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(6-methoxypyridazin-3-yl)but-3-enyl]carbamate (CID 170490124) is tert-butyl N-[4-(6-methoxypyridazin-3-yl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(6-methoxypyridazin-3-yl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(6-methoxypyridazin-3-yl)but-3-enyl]carbamate is COc1ccc(C=CCCNC(=O)OC(C)(C)C)nn1.
What is the InChIKey of tert-butyl N-[4-(6-methoxypyridazin-3-yl)but-3-enyl]carbamate?
The InChIKey is VTHMJUKKCMQVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-14(2,3)20-13(18)15-10-6-5-7-11-8-9-12(19-4)17-16-11/h5,7-9H,6,10H2,1-4H3,(H,15,18).
What are the key properties of tert-butyl N-[4-(6-methoxypyridazin-3-yl)but-3-enyl]carbamate?
tert-butyl N-[4-(6-methoxypyridazin-3-yl)but-3-enyl]carbamate has a molecular weight of 279.34 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(6-methoxypyridazin-3-yl)but-3-enyl]carbamate is sourced from PubChem (CID 170490124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).