tert-butyl 4-[[(2-methyloxan-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C17H30N2O3 — CID 104954145

IUPACtert-butyl 4-[[(2-methyloxan-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CC(NCC2=CCN(C(=O)OC(C)(C)C)CC2)CCO1
InChIInChI=1S/C17H30N2O3/c1-13-11-15(7-10-21-13)18-12-14-5-8-19(9-6-14)16(20)22-17(2,3)4/h5,13,15,18H,6-12H2,1-4H3
InChIKeyURCOGIDJZBBJFK-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.71
Rot. Bonds3

About tert-butyl 4-[[(2-methyloxan-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[[(2-methyloxan-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 104954145) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is tert-butyl 4-[[(2-methyloxan-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2-methyloxan-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID104954145
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Nametert-butyl 4-[[(2-methyloxan-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CC(NCC2=CCN(C(=O)OC(C)(C)C)CC2)CCO1
InChIInChI=1S/C17H30N2O3/c1-13-11-15(7-10-21-13)18-12-14-5-8-19(9-6-14)16(20)22-17(2,3)4/h5,13,15,18H,6-12H2,1-4H3
InChIKeyURCOGIDJZBBJFK-UHFFFAOYSA-N
XLogP2.71
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2-methyloxan-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2-methyloxan-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 104954145) is tert-butyl 4-[[(2-methyloxan-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2-methyloxan-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2-methyloxan-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC1CC(NCC2=CCN(C(=O)OC(C)(C)C)CC2)CCO1.
What is the InChIKey of tert-butyl 4-[[(2-methyloxan-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is URCOGIDJZBBJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-13-11-15(7-10-21-13)18-12-14-5-8-19(9-6-14)16(20)22-17(2,3)4/h5,13,15,18H,6-12H2,1-4H3.
What are the key properties of tert-butyl 4-[[(2-methyloxan-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[[(2-methyloxan-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 310.44 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2-methyloxan-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 104954145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).