tert-butyl 4-[[[4-(5-formylfuran-2-yl)phenyl]methylamino]methyl]piperidine-1-carboxylate

C23H30N2O4 — CID 169333578

IUPACtert-butyl 4-[[[4-(5-formylfuran-2-yl)phenyl]methylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNCc2ccc(-c3ccc(C=O)o3)cc2)CC1
InChIInChI=1S/C23H30N2O4/c1-23(2,3)29-22(27)25-12-10-18(11-13-25)15-24-14-17-4-6-19(7-5-17)21-9-8-20(16-26)28-21/h4-9,16,18,24H,10-15H2,1-3H3
InChIKeyIELRLBKGMNKRQP-UHFFFAOYSA-N
MW398.50 g/mol
LogP4.50
Rot. Bonds6

About tert-butyl 4-[[[4-(5-formylfuran-2-yl)phenyl]methylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[4-(5-formylfuran-2-yl)phenyl]methylamino]methyl]piperidine-1-carboxylate (PubChem CID 169333578) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is tert-butyl 4-[[[4-(5-formylfuran-2-yl)phenyl]methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[4-(5-formylfuran-2-yl)phenyl]methylamino]methyl]piperidine-1-carboxylate
PubChem CID169333578
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Nametert-butyl 4-[[[4-(5-formylfuran-2-yl)phenyl]methylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNCc2ccc(-c3ccc(C=O)o3)cc2)CC1
InChIInChI=1S/C23H30N2O4/c1-23(2,3)29-22(27)25-12-10-18(11-13-25)15-24-14-17-4-6-19(7-5-17)21-9-8-20(16-26)28-21/h4-9,16,18,24H,10-15H2,1-3H3
InChIKeyIELRLBKGMNKRQP-UHFFFAOYSA-N
XLogP4.50
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.50
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

tert-butyl 4-[[2-fluoro-6-(5-formylfuran-2-yl)anilino]methyl]piperidine-1-carboxylate
CID 169334019
tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97057086
tert-butyl 4-[(thiophen-3-ylmethylamino)methyl]piperidine-1-carboxylate
CID 78915930
tert-butyl (3S)-3-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 10493804
tert-butyl 4-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111131754
tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate
CID 53415255
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
tert-butyl (3R)-3-[[(4-aminophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 51710070
tert-butyl 3-[[(1-methylpyrrol-2-yl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 75503515
tert-butyl 8-(5-formylfuran-2-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
CID 169335178
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
[5-(4-tert-butylphenyl)furan-2-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119545920

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[4-(5-formylfuran-2-yl)phenyl]methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[4-(5-formylfuran-2-yl)phenyl]methylamino]methyl]piperidine-1-carboxylate (CID 169333578) is tert-butyl 4-[[[4-(5-formylfuran-2-yl)phenyl]methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[4-(5-formylfuran-2-yl)phenyl]methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[4-(5-formylfuran-2-yl)phenyl]methylamino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNCc2ccc(-c3ccc(C=O)o3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[[4-(5-formylfuran-2-yl)phenyl]methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is IELRLBKGMNKRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-23(2,3)29-22(27)25-12-10-18(11-13-25)15-24-14-17-4-6-19(7-5-17)21-9-8-20(16-26)28-21/h4-9,16,18,24H,10-15H2,1-3H3.
What are the key properties of tert-butyl 4-[[[4-(5-formylfuran-2-yl)phenyl]methylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[4-(5-formylfuran-2-yl)phenyl]methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 398.50 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[4-(5-formylfuran-2-yl)phenyl]methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 169333578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).