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

C14H24F2N2O2 — CID 107256856

IUPACtert-butyl 4-[(1,1-difluoropropan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(NCC1=CCN(C(=O)OC(C)(C)C)CC1)C(F)F
InChIInChI=1S/C14H24F2N2O2/c1-10(12(15)16)17-9-11-5-7-18(8-6-11)13(19)20-14(2,3)4/h5,10,12,17H,6-9H2,1-4H3
InChIKeyIGKNGSGTOLIDMB-UHFFFAOYSA-N
MW290.35 g/mol
LogP2.80
Rot. Bonds4

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

tert-butyl 4-[(1,1-difluoropropan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 107256856) has the molecular formula C14H24F2N2O2 and a molecular weight of 290.35 g/mol. Its IUPAC name is tert-butyl 4-[(1,1-difluoropropan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1,1-difluoropropan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID107256856
Molecular FormulaC14H24F2N2O2
Molecular Weight290.35 g/mol
Exact Mass290.18
IUPAC Nametert-butyl 4-[(1,1-difluoropropan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(NCC1=CCN(C(=O)OC(C)(C)C)CC1)C(F)F
InChIInChI=1S/C14H24F2N2O2/c1-10(12(15)16)17-9-11-5-7-18(8-6-11)13(19)20-14(2,3)4/h5,10,12,17H,6-9H2,1-4H3
InChIKeyIGKNGSGTOLIDMB-UHFFFAOYSA-N
XLogP2.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(1,1-difluoropropan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1,1-difluoropropan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 107256856) is tert-butyl 4-[(1,1-difluoropropan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1,1-difluoropropan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1,1-difluoropropan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(NCC1=CCN(C(=O)OC(C)(C)C)CC1)C(F)F.
What is the InChIKey of tert-butyl 4-[(1,1-difluoropropan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is IGKNGSGTOLIDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F2N2O2/c1-10(12(15)16)17-9-11-5-7-18(8-6-11)13(19)20-14(2,3)4/h5,10,12,17H,6-9H2,1-4H3.
What are the key properties of tert-butyl 4-[(1,1-difluoropropan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[(1,1-difluoropropan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 290.35 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1,1-difluoropropan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 107256856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).