tert-butyl formate;methyl 4-(piperidin-4-ylidenemethyl)benzoate

C19H27NO4 — CID 174404469

IUPACtert-butyl formate;methyl 4-(piperidin-4-ylidenemethyl)benzoate
SMILESCC(C)(C)OC=O.COC(=O)c1ccc(C=C2CCNCC2)cc1
InChIInChI=1S/C14H17NO2.C5H10O2/c1-17-14(16)13-4-2-11(3-5-13)10-12-6-8-15-9-7-12;1-5(2,3)7-4-6/h2-5,10,15H,6-9H2,1H3;4H,1-3H3
InChIKeyKGQLSGHZKABOOA-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.20
Rot. Bonds3

About tert-butyl formate;methyl 4-(piperidin-4-ylidenemethyl)benzoate

tert-butyl formate;methyl 4-(piperidin-4-ylidenemethyl)benzoate (PubChem CID 174404469) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl formate;methyl 4-(piperidin-4-ylidenemethyl)benzoate.

Molecular Properties

Compound Nametert-butyl formate;methyl 4-(piperidin-4-ylidenemethyl)benzoate
PubChem CID174404469
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Nametert-butyl formate;methyl 4-(piperidin-4-ylidenemethyl)benzoate
SMILESCC(C)(C)OC=O.COC(=O)c1ccc(C=C2CCNCC2)cc1
InChIInChI=1S/C14H17NO2.C5H10O2/c1-17-14(16)13-4-2-11(3-5-13)10-12-6-8-15-9-7-12;1-5(2,3)7-4-6/h2-5,10,15H,6-9H2,1H3;4H,1-3H3
InChIKeyKGQLSGHZKABOOA-UHFFFAOYSA-N
XLogP3.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 126844847
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methyl 4-(azetidin-3-ylidenemethyl)benzoate;hydrochloride
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methyl 4-[[1-(2-hydroxy-2-methylpropyl)azepan-4-ylidene]methyl]benzoate
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CID 159581918
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
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methyl 4-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]benzoate
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methyl 4-[(1-propanoylazetidin-3-ylidene)methyl]benzoate
CID 122638957
tert-butyl formate;piperidin-4-yl-[4-(trifluoromethoxy)phenyl]methanone
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CID 174978332

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;methyl 4-(piperidin-4-ylidenemethyl)benzoate?
The IUPAC name of tert-butyl formate;methyl 4-(piperidin-4-ylidenemethyl)benzoate (CID 174404469) is tert-butyl formate;methyl 4-(piperidin-4-ylidenemethyl)benzoate.
What is the SMILES notation for tert-butyl formate;methyl 4-(piperidin-4-ylidenemethyl)benzoate?
The canonical SMILES for tert-butyl formate;methyl 4-(piperidin-4-ylidenemethyl)benzoate is CC(C)(C)OC=O.COC(=O)c1ccc(C=C2CCNCC2)cc1.
What is the InChIKey of tert-butyl formate;methyl 4-(piperidin-4-ylidenemethyl)benzoate?
The InChIKey is KGQLSGHZKABOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2.C5H10O2/c1-17-14(16)13-4-2-11(3-5-13)10-12-6-8-15-9-7-12;1-5(2,3)7-4-6/h2-5,10,15H,6-9H2,1H3;4H,1-3H3.
What are the key properties of tert-butyl formate;methyl 4-(piperidin-4-ylidenemethyl)benzoate?
tert-butyl formate;methyl 4-(piperidin-4-ylidenemethyl)benzoate has a molecular weight of 333.43 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;methyl 4-(piperidin-4-ylidenemethyl)benzoate is sourced from PubChem (CID 174404469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).