tert-butyl 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C17H28N2O3 — CID 107095534

IUPACtert-butyl 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(CNCC2CCC=CO2)CC1
InChIInChI=1S/C17H28N2O3/c1-17(2,3)22-16(20)19-9-7-14(8-10-19)12-18-13-15-6-4-5-11-21-15/h5,7,11,15,18H,4,6,8-10,12-13H2,1-3H3
InChIKeyJYBRNFSORCKLBP-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.84
Rot. Bonds4

About tert-butyl 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 107095534) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is tert-butyl 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID107095534
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Nametert-butyl 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(CNCC2CCC=CO2)CC1
InChIInChI=1S/C17H28N2O3/c1-17(2,3)22-16(20)19-9-7-14(8-10-19)12-18-13-15-6-4-5-11-21-15/h5,7,11,15,18H,4,6,8-10,12-13H2,1-3H3
InChIKeyJYBRNFSORCKLBP-UHFFFAOYSA-N
XLogP2.84
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.84
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-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 107095534) is tert-butyl 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(CNCC2CCC=CO2)CC1.
What is the InChIKey of tert-butyl 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is JYBRNFSORCKLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-17(2,3)22-16(20)19-9-7-14(8-10-19)12-18-13-15-6-4-5-11-21-15/h5,7,11,15,18H,4,6,8-10,12-13H2,1-3H3.
What are the key properties of tert-butyl 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 308.42 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 107095534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).