tert-butyl 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]piperidine-1-carboxylate

C18H32N2O3 — CID 107094910

IUPACtert-butyl 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CCNCC2CCC=CO2)C1
InChIInChI=1S/C18H32N2O3/c1-18(2,3)23-17(21)20-11-6-7-15(14-20)9-10-19-13-16-8-4-5-12-22-16/h5,12,15-16,19H,4,6-11,13-14H2,1-3H3
InChIKeyVBUNSJREMOAXRP-UHFFFAOYSA-N
MW324.46 g/mol
LogP3.31
Rot. Bonds5

About tert-butyl 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]piperidine-1-carboxylate

tert-butyl 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]piperidine-1-carboxylate (PubChem CID 107094910) has the molecular formula C18H32N2O3 and a molecular weight of 324.46 g/mol. Its IUPAC name is tert-butyl 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]piperidine-1-carboxylate
PubChem CID107094910
Molecular FormulaC18H32N2O3
Molecular Weight324.46 g/mol
Exact Mass324.24
IUPAC Nametert-butyl 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CCNCC2CCC=CO2)C1
InChIInChI=1S/C18H32N2O3/c1-18(2,3)23-17(21)20-11-6-7-15(14-20)9-10-19-13-16-8-4-5-12-22-16/h5,12,15-16,19H,4,6-11,13-14H2,1-3H3
InChIKeyVBUNSJREMOAXRP-UHFFFAOYSA-N
XLogP3.31
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 53.31
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 4-[[[(3R)-3-amino-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate
CID 126745416
tert-butyl 4-[(3,4-dihydro-2H-pyran-6-ylmethylamino)methyl]piperidine-1-carboxylate
CID 153689605
tert-butyl N-[[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)cyclopentyl]methyl]carbamate
CID 102613515
tert-butyl 3-[1-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]piperidine-1-carboxylate
CID 102613518
tert-butyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)piperidine-1-carboxylate
CID 102613519
tert-butyl N-[[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)cyclohexyl]methyl]carbamate
CID 102613522
Tert-butyl 4-[(2-but-3-enoxyethylamino)methyl]piperidine-1-carboxylate
CID 103854393
Tert-butyl 3-[(2-but-3-enoxyethylamino)methyl]piperidine-1-carboxylate
CID 103854585
Tert-butyl 3-[1-(2-but-3-enoxyethylamino)ethyl]piperidine-1-carboxylate
CID 103949464
tert-butyl 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]piperidine-1-carboxylate
CID 105021892
tert-butyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)piperidine-1-carboxylate
CID 105021923
tert-butyl 3-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]piperidine-1-carboxylate
CID 105022114

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]piperidine-1-carboxylate (CID 107094910) is tert-butyl 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CCNCC2CCC=CO2)C1.
What is the InChIKey of tert-butyl 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]piperidine-1-carboxylate?
The InChIKey is VBUNSJREMOAXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O3/c1-18(2,3)23-17(21)20-11-6-7-15(14-20)9-10-19-13-16-8-4-5-12-22-16/h5,12,15-16,19H,4,6-11,13-14H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]piperidine-1-carboxylate?
tert-butyl 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]piperidine-1-carboxylate has a molecular weight of 324.46 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 107094910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).