tert-butyl 4-pentylidene-2,3-dihydropyridine-1-carboxylate

C15H25NO2 — CID 69056441

IUPACtert-butyl 4-pentylidene-2,3-dihydropyridine-1-carboxylate
SMILESCCCCC=C1C=CN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H25NO2/c1-5-6-7-8-13-9-11-16(12-10-13)14(17)18-15(2,3)4/h8-9,11H,5-7,10,12H2,1-4H3
InChIKeyAUSZCQXXPPFHLW-UHFFFAOYSA-N
MW251.37 g/mol
LogP4.26
Rot. Bonds3

About tert-butyl 4-pentylidene-2,3-dihydropyridine-1-carboxylate

tert-butyl 4-pentylidene-2,3-dihydropyridine-1-carboxylate (PubChem CID 69056441) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is tert-butyl 4-pentylidene-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-pentylidene-2,3-dihydropyridine-1-carboxylate
PubChem CID69056441
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Nametert-butyl 4-pentylidene-2,3-dihydropyridine-1-carboxylate
SMILESCCCCC=C1C=CN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H25NO2/c1-5-6-7-8-13-9-11-16(12-10-13)14(17)18-15(2,3)4/h8-9,11H,5-7,10,12H2,1-4H3
InChIKeyAUSZCQXXPPFHLW-UHFFFAOYSA-N
XLogP4.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 1,2,3,4-tetrahydropyridine-1-carboxylate
CID 10465102
tert-butyl 6-butyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 15202059
Tert-butyl 3-methylidene-2,6-dihydropyridine-1-carboxylate
CID 68076879
tert-Butyl 4-vinyl-3,6-dihydropyridine-1(2H)-carboxylate
CID 69069403
t-Butyl 4-allyl-3,6-dihydropyridine-1(2h)-carboxylate
CID 129754607
Tert-butyl 7-ethenyl-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 11333557
tert-butyl (2S)-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 97290247
tert-butyl 5-ethenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 101443883
Tert-butyl 4-ethenyl-2,3-dihydropyrrole-1-carboxylate
CID 129986945
tert-butyl 6-prop-2-enyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 10489287
Tert-butyl 4-pent-4-enylidenepiperidine-1-carboxylate
CID 11265224
tert-butyl (2E)-2-prop-2-enylidenepiperidine-1-carboxylate
CID 11276123

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-pentylidene-2,3-dihydropyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-pentylidene-2,3-dihydropyridine-1-carboxylate (CID 69056441) is tert-butyl 4-pentylidene-2,3-dihydropyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-pentylidene-2,3-dihydropyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-pentylidene-2,3-dihydropyridine-1-carboxylate is CCCCC=C1C=CN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-pentylidene-2,3-dihydropyridine-1-carboxylate?
The InChIKey is AUSZCQXXPPFHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-5-6-7-8-13-9-11-16(12-10-13)14(17)18-15(2,3)4/h8-9,11H,5-7,10,12H2,1-4H3.
What are the key properties of tert-butyl 4-pentylidene-2,3-dihydropyridine-1-carboxylate?
tert-butyl 4-pentylidene-2,3-dihydropyridine-1-carboxylate has a molecular weight of 251.37 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-pentylidene-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 69056441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).