tert-butyl 4-[(5-methoxy-4-oxopyran-2-yl)methylamino]piperidine-1-carboxylate

C17H26N2O5 — CID 87437265

IUPACtert-butyl 4-[(5-methoxy-4-oxopyran-2-yl)methylamino]piperidine-1-carboxylate
SMILESCOc1coc(CNC2CCN(C(=O)OC(C)(C)C)CC2)cc1=O
InChIInChI=1S/C17H26N2O5/c1-17(2,3)24-16(21)19-7-5-12(6-8-19)18-10-13-9-14(20)15(22-4)11-23-13/h9,11-12,18H,5-8,10H2,1-4H3
InChIKeyQHIQVAWETLCWKO-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.14
Rot. Bonds4

About tert-butyl 4-[(5-methoxy-4-oxopyran-2-yl)methylamino]piperidine-1-carboxylate

tert-butyl 4-[(5-methoxy-4-oxopyran-2-yl)methylamino]piperidine-1-carboxylate (PubChem CID 87437265) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is tert-butyl 4-[(5-methoxy-4-oxopyran-2-yl)methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-methoxy-4-oxopyran-2-yl)methylamino]piperidine-1-carboxylate
PubChem CID87437265
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Nametert-butyl 4-[(5-methoxy-4-oxopyran-2-yl)methylamino]piperidine-1-carboxylate
SMILESCOc1coc(CNC2CCN(C(=O)OC(C)(C)C)CC2)cc1=O
InChIInChI=1S/C17H26N2O5/c1-17(2,3)24-16(21)19-7-5-12(6-8-19)18-10-13-9-14(20)15(22-4)11-23-13/h9,11-12,18H,5-8,10H2,1-4H3
InChIKeyQHIQVAWETLCWKO-UHFFFAOYSA-N
XLogP2.14
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[(5-methoxy-4-oxopyran-2-yl)methylamino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-methoxy-4-oxopyran-2-yl)methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-methoxy-4-oxopyran-2-yl)methylamino]piperidine-1-carboxylate (CID 87437265) is tert-butyl 4-[(5-methoxy-4-oxopyran-2-yl)methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-methoxy-4-oxopyran-2-yl)methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-methoxy-4-oxopyran-2-yl)methylamino]piperidine-1-carboxylate is COc1coc(CNC2CCN(C(=O)OC(C)(C)C)CC2)cc1=O.
What is the InChIKey of tert-butyl 4-[(5-methoxy-4-oxopyran-2-yl)methylamino]piperidine-1-carboxylate?
The InChIKey is QHIQVAWETLCWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-17(2,3)24-16(21)19-7-5-12(6-8-19)18-10-13-9-14(20)15(22-4)11-23-13/h9,11-12,18H,5-8,10H2,1-4H3.
What are the key properties of tert-butyl 4-[(5-methoxy-4-oxopyran-2-yl)methylamino]piperidine-1-carboxylate?
tert-butyl 4-[(5-methoxy-4-oxopyran-2-yl)methylamino]piperidine-1-carboxylate has a molecular weight of 338.40 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-methoxy-4-oxopyran-2-yl)methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 87437265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).