tert-butyl 4-[(4-acetyloxybutylamino)methyl]piperidine-1-carboxylate

C17H32N2O4 — CID 90841489

IUPACtert-butyl 4-[(4-acetyloxybutylamino)methyl]piperidine-1-carboxylate
SMILESCC(=O)OCCCCNCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H32N2O4/c1-14(20)22-12-6-5-9-18-13-15-7-10-19(11-8-15)16(21)23-17(2,3)4/h15,18H,5-13H2,1-4H3
InChIKeyXARQRFBXRAASRT-UHFFFAOYSA-N
MW328.45 g/mol
LogP2.57
Rot. Bonds7

About tert-butyl 4-[(4-acetyloxybutylamino)methyl]piperidine-1-carboxylate

tert-butyl 4-[(4-acetyloxybutylamino)methyl]piperidine-1-carboxylate (PubChem CID 90841489) has the molecular formula C17H32N2O4 and a molecular weight of 328.45 g/mol. Its IUPAC name is tert-butyl 4-[(4-acetyloxybutylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-acetyloxybutylamino)methyl]piperidine-1-carboxylate
PubChem CID90841489
Molecular FormulaC17H32N2O4
Molecular Weight328.45 g/mol
Exact Mass328.24
IUPAC Nametert-butyl 4-[(4-acetyloxybutylamino)methyl]piperidine-1-carboxylate
SMILESCC(=O)OCCCCNCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H32N2O4/c1-14(20)22-12-6-5-9-18-13-15-7-10-19(11-8-15)16(21)23-17(2,3)4/h15,18H,5-13H2,1-4H3
InChIKeyXARQRFBXRAASRT-UHFFFAOYSA-N
XLogP2.57
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(pentylamino)methyl]piperidine-1-carboxylate
CID 79697806
tert-butyl 4-(propylaminomethyl)piperidine-1-carboxylate
CID 66960433
tert-butyl 4-[(3-cyanopropylamino)methyl]piperidine-1-carboxylate
CID 71813990
tert-butyl 4-[[2-(tert-butylamino)ethylamino]methyl]piperidine-1-carboxylate
CID 107446306
tert-butyl 4-[[2-(2-methoxyethoxy)ethylamino]methyl]piperidine-1-carboxylate
CID 103730211
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
tert-butyl 4-[(prop-2-ynylamino)methyl]piperidine-1-carboxylate
CID 79699956
tert-butyl 4-[2-(3-aminopropylamino)-2-oxoethyl]piperidine-1-carboxylate
CID 165436541
tert-butyl 4-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103730170
tert-butyl 4-[[(2-aminoacetyl)amino]methyl]piperidine-1-carboxylate
CID 11701760
tert-butyl 4-[2-(ethylamino)ethyl]piperidine-1-carboxylate
CID 71635409
tert-butyl 4-[[(4-methoxy-2,2-dimethylbutyl)amino]methyl]piperidine-1-carboxylate
CID 104625238

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-acetyloxybutylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-acetyloxybutylamino)methyl]piperidine-1-carboxylate (CID 90841489) is tert-butyl 4-[(4-acetyloxybutylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-acetyloxybutylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-acetyloxybutylamino)methyl]piperidine-1-carboxylate is CC(=O)OCCCCNCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(4-acetyloxybutylamino)methyl]piperidine-1-carboxylate?
The InChIKey is XARQRFBXRAASRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O4/c1-14(20)22-12-6-5-9-18-13-15-7-10-19(11-8-15)16(21)23-17(2,3)4/h15,18H,5-13H2,1-4H3.
What are the key properties of tert-butyl 4-[(4-acetyloxybutylamino)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(4-acetyloxybutylamino)methyl]piperidine-1-carboxylate has a molecular weight of 328.45 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-acetyloxybutylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 90841489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).