tert-butyl 2-[(5-methoxypentanoylamino)methyl]piperidine-1-carboxylate

C17H32N2O4 — CID 86872245

IUPACtert-butyl 2-[(5-methoxypentanoylamino)methyl]piperidine-1-carboxylate
SMILESCOCCCCC(=O)NCC1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O4/c1-17(2,3)23-16(21)19-11-7-5-9-14(19)13-18-15(20)10-6-8-12-22-4/h14H,5-13H2,1-4H3,(H,18,20)
InChIKeyFTKHKAAKNYTGGT-UHFFFAOYSA-N
MW328.45 g/mol
LogP2.71
Rot. Bonds7

About tert-butyl 2-[(5-methoxypentanoylamino)methyl]piperidine-1-carboxylate

tert-butyl 2-[(5-methoxypentanoylamino)methyl]piperidine-1-carboxylate (PubChem CID 86872245) has the molecular formula C17H32N2O4 and a molecular weight of 328.45 g/mol. Its IUPAC name is tert-butyl 2-[(5-methoxypentanoylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(5-methoxypentanoylamino)methyl]piperidine-1-carboxylate
PubChem CID86872245
Molecular FormulaC17H32N2O4
Molecular Weight328.45 g/mol
Exact Mass328.24
IUPAC Nametert-butyl 2-[(5-methoxypentanoylamino)methyl]piperidine-1-carboxylate
SMILESCOCCCCC(=O)NCC1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O4/c1-17(2,3)23-16(21)19-11-7-5-9-14(19)13-18-15(20)10-6-8-12-22-4/h14H,5-13H2,1-4H3,(H,18,20)
InChIKeyFTKHKAAKNYTGGT-UHFFFAOYSA-N
XLogP2.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[[(2-chloroacetyl)amino]methyl]pyrrolidine-1-carboxylate
CID 59215816
tert-butyl 2-[(methylcarbamoylamino)methyl]piperidine-1-carboxylate
CID 47442439
tert-butyl 2-[[(2-aminoacetyl)amino]methyl]pyrrolidine-1-carboxylate
CID 66563910
tert-butyl 2-[(tert-butylamino)methyl]piperidine-1-carboxylate
CID 106632784
tert-butyl (2R)-2-[(methylcarbamothioylamino)methyl]piperidine-1-carboxylate
CID 97006807
tert-butyl (2R)-2-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 86329026
tert-butyl 2-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111236937
tert-butyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]piperidine-1-carboxylate
CID 106633105
tert-butyl (2S)-2-[(dimethylaminomethylidenecarbamothioylamino)methyl]pyrrolidine-1-carboxylate
CID 86596520
tert-butyl 2-[(3-hydroxypropylamino)methyl]piperidine-1-carboxylate
CID 106633029
tert-butyl 2-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110974142
tert-butyl 2-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111945434

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-methoxypentanoylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(5-methoxypentanoylamino)methyl]piperidine-1-carboxylate (CID 86872245) is tert-butyl 2-[(5-methoxypentanoylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(5-methoxypentanoylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(5-methoxypentanoylamino)methyl]piperidine-1-carboxylate is COCCCCC(=O)NCC1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(5-methoxypentanoylamino)methyl]piperidine-1-carboxylate?
The InChIKey is FTKHKAAKNYTGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O4/c1-17(2,3)23-16(21)19-11-7-5-9-14(19)13-18-15(20)10-6-8-12-22-4/h14H,5-13H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl 2-[(5-methoxypentanoylamino)methyl]piperidine-1-carboxylate?
tert-butyl 2-[(5-methoxypentanoylamino)methyl]piperidine-1-carboxylate has a molecular weight of 328.45 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-methoxypentanoylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 86872245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).