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

C16H28N2O3 — CID 104956461

IUPACtert-butyl 4-[[(3-methoxycyclobutyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC1CC(NCC2=CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C16H28N2O3/c1-16(2,3)21-15(19)18-7-5-12(6-8-18)11-17-13-9-14(10-13)20-4/h5,13-14,17H,6-11H2,1-4H3
InChIKeyDCXSMUUYWZYKIO-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.32
Rot. Bonds4

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

tert-butyl 4-[[(3-methoxycyclobutyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 104956461) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is tert-butyl 4-[[(3-methoxycyclobutyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(3-methoxycyclobutyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID104956461
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Nametert-butyl 4-[[(3-methoxycyclobutyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC1CC(NCC2=CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C16H28N2O3/c1-16(2,3)21-15(19)18-7-5-12(6-8-18)11-17-13-9-14(10-13)20-4/h5,13-14,17H,6-11H2,1-4H3
InChIKeyDCXSMUUYWZYKIO-UHFFFAOYSA-N
XLogP2.32
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.32
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-methoxycyclobutyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(3-methoxycyclobutyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 104956461) is tert-butyl 4-[[(3-methoxycyclobutyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(3-methoxycyclobutyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(3-methoxycyclobutyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is COC1CC(NCC2=CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 4-[[(3-methoxycyclobutyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is DCXSMUUYWZYKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-16(2,3)21-15(19)18-7-5-12(6-8-18)11-17-13-9-14(10-13)20-4/h5,13-14,17H,6-11H2,1-4H3.
What are the key properties of tert-butyl 4-[[(3-methoxycyclobutyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[[(3-methoxycyclobutyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 296.41 g/mol, XLogP of 2.32, 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-methoxycyclobutyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 104956461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).