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

C15H26N2O2S — CID 104955706

IUPACtert-butyl 4-[(thiolan-3-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(CNC2CCSC2)CC1
InChIInChI=1S/C15H26N2O2S/c1-15(2,3)19-14(18)17-7-4-12(5-8-17)10-16-13-6-9-20-11-13/h4,13,16H,5-11H2,1-3H3
InChIKeyOKGZGTISMFWRFZ-UHFFFAOYSA-N
MW298.45 g/mol
LogP2.65
Rot. Bonds3

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

tert-butyl 4-[(thiolan-3-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 104955706) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is tert-butyl 4-[(thiolan-3-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(thiolan-3-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID104955706
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Nametert-butyl 4-[(thiolan-3-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(CNC2CCSC2)CC1
InChIInChI=1S/C15H26N2O2S/c1-15(2,3)19-14(18)17-7-4-12(5-8-17)10-16-13-6-9-20-11-13/h4,13,16H,5-11H2,1-3H3
InChIKeyOKGZGTISMFWRFZ-UHFFFAOYSA-N
XLogP2.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(oxolan-3-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954092
tert-butyl 4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955636
tert-butyl 4-[[(2,2-dimethylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955684
tert-butyl 5-[(thiolan-3-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate
CID 102613535
tert-butyl 3-[(thiolan-3-ylamino)methyl]pyrrolidine-1-carboxylate
CID 75504138
tert-butyl 4-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955675
tert-butyl 4-[(2,2-dimethoxyethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 107256860
tert-butyl 7-[(thiolan-3-ylamino)methyl]-2,3-dihydroindole-1-carboxylate
CID 103926199
tert-butyl 4-(2-sulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205631
tert-butyl 4-[(3-methoxybutan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955665
tert-butyl 4-[(piperidin-3-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 107256820
tert-butyl 4-[(pyridin-4-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954196

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(thiolan-3-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(thiolan-3-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 104955706) is tert-butyl 4-[(thiolan-3-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(thiolan-3-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(thiolan-3-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(CNC2CCSC2)CC1.
What is the InChIKey of tert-butyl 4-[(thiolan-3-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is OKGZGTISMFWRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-15(2,3)19-14(18)17-7-4-12(5-8-17)10-16-13-6-9-20-11-13/h4,13,16H,5-11H2,1-3H3.
What are the key properties of tert-butyl 4-[(thiolan-3-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[(thiolan-3-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 298.45 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(thiolan-3-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 104955706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).