tert-butyl 4-[[4-[(5-formyl-2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylate

C24H28N2O4 — CID 131847948

IUPACtert-butyl 4-[[4-[(5-formyl-2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=Cc2ccc(Cn3cc(C=O)ccc3=O)cc2)CC1
InChIInChI=1S/C24H28N2O4/c1-24(2,3)30-23(29)25-12-10-19(11-13-25)14-18-4-6-20(7-5-18)15-26-16-21(17-27)8-9-22(26)28/h4-9,14,16-17H,10-13,15H2,1-3H3
InChIKeyFUSVHXVSYHNATR-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.12
Rot. Bonds4

About tert-butyl 4-[[4-[(5-formyl-2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylate

tert-butyl 4-[[4-[(5-formyl-2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylate (PubChem CID 131847948) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(5-formyl-2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[(5-formyl-2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylate
PubChem CID131847948
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Nametert-butyl 4-[[4-[(5-formyl-2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=Cc2ccc(Cn3cc(C=O)ccc3=O)cc2)CC1
InChIInChI=1S/C24H28N2O4/c1-24(2,3)30-23(29)25-12-10-19(11-13-25)14-18-4-6-20(7-5-18)15-26-16-21(17-27)8-9-22(26)28/h4-9,14,16-17H,10-13,15H2,1-3H3
InChIKeyFUSVHXVSYHNATR-UHFFFAOYSA-N
XLogP4.12
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylate
CID 123564145
tert-butyl 7-formyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58277799
tert-butyl 4-[(3-aminophenyl)methylidene]piperidine-1-carboxylate
CID 166025750
tert-butyl 4-[(4-cyano-3-fluorophenyl)methylidene]piperidine-1-carboxylate
CID 23067976
tert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate
CID 140729112
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl (3E)-3-[[4-(benzhydrylideneamino)phenyl]methylidene]pyrrolidine-1-carboxylate
CID 166035748
tert-butyl 3-[(3,5-difluoro-4-formylphenyl)methylidene]pyrrolidine-1-carboxylate
CID 170959890
CID 169431280
CID 169431280
tert-butyl 4-prop-2-ynylidenepiperidine-1-carboxylate
CID 86661548
naphthalene-2-carbaldehyde;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;tritert-butyl 10-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate;tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 159230931

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(5-formyl-2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[(5-formyl-2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylate (CID 131847948) is tert-butyl 4-[[4-[(5-formyl-2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[(5-formyl-2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[(5-formyl-2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=Cc2ccc(Cn3cc(C=O)ccc3=O)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[(5-formyl-2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylate?
The InChIKey is FUSVHXVSYHNATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-24(2,3)30-23(29)25-12-10-19(11-13-25)14-18-4-6-20(7-5-18)15-26-16-21(17-27)8-9-22(26)28/h4-9,14,16-17H,10-13,15H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-[(5-formyl-2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylate?
tert-butyl 4-[[4-[(5-formyl-2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[(5-formyl-2-oxo-1-pyridinyl)methyl]phenyl]methylidene]piperidine-1-carboxylate is sourced from PubChem (CID 131847948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).