methyl 4-(thiolan-3-ylmethylamino)pyridine-2-carboxylate

C12H16N2O2S — CID 107296619

IUPACmethyl 4-(thiolan-3-ylmethylamino)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(NCC2CCSC2)ccn1
InChIInChI=1S/C12H16N2O2S/c1-16-12(15)11-6-10(2-4-13-11)14-7-9-3-5-17-8-9/h2,4,6,9H,3,5,7-8H2,1H3,(H,13,14)
InChIKeySRJPQTWIYRPFLS-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.03
Rot. Bonds4

About methyl 4-(thiolan-3-ylmethylamino)pyridine-2-carboxylate

methyl 4-(thiolan-3-ylmethylamino)pyridine-2-carboxylate (PubChem CID 107296619) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is methyl 4-(thiolan-3-ylmethylamino)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(thiolan-3-ylmethylamino)pyridine-2-carboxylate
PubChem CID107296619
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Namemethyl 4-(thiolan-3-ylmethylamino)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(NCC2CCSC2)ccn1
InChIInChI=1S/C12H16N2O2S/c1-16-12(15)11-6-10(2-4-13-11)14-7-9-3-5-17-8-9/h2,4,6,9H,3,5,7-8H2,1H3,(H,13,14)
InChIKeySRJPQTWIYRPFLS-UHFFFAOYSA-N
XLogP2.03
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(piperidin-4-ylmethylamino)pyridine-2-carboxylate
CID 66285903
methyl 3-(thiolan-3-ylmethylamino)benzoate
CID 107131380
methyl 4-[[1-(2-methoxyethyl)piperidin-4-yl]methylamino]pyridine-2-carboxylate
CID 71926633
methyl 4-(piperidin-2-ylmethylamino)pyridine-2-carboxylate
CID 66285496
methyl 4-[(1-methylpiperidin-2-yl)methylamino]pyridine-2-carboxylate
CID 66285860
methyl 4-[2-(cycloheptylamino)ethylamino]pyridine-2-carboxylate
CID 115306769
3-(2-methoxyethoxy)-N-(thiolan-3-ylmethyl)aniline
CID 107131858
3,4-dimethoxy-N-(thiolan-3-ylmethyl)aniline
CID 107131165
4-(cyclopentylmethylamino)-N,N-dimethylpyridine-2-carboxamide
CID 43517479
4-[(4-aminocyclohexyl)methylamino]-N-methylpyridine-2-carboxamide
CID 106129174
N-methyl-3-(thiolan-3-ylmethylamino)benzamide
CID 107131272
methyl 4-(2-piperidin-3-ylethylamino)pyridine-2-carboxylate
CID 66287511

Frequently Asked Questions

What is the IUPAC name of methyl 4-(thiolan-3-ylmethylamino)pyridine-2-carboxylate?
The IUPAC name of methyl 4-(thiolan-3-ylmethylamino)pyridine-2-carboxylate (CID 107296619) is methyl 4-(thiolan-3-ylmethylamino)pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-(thiolan-3-ylmethylamino)pyridine-2-carboxylate?
The canonical SMILES for methyl 4-(thiolan-3-ylmethylamino)pyridine-2-carboxylate is COC(=O)c1cc(NCC2CCSC2)ccn1.
What is the InChIKey of methyl 4-(thiolan-3-ylmethylamino)pyridine-2-carboxylate?
The InChIKey is SRJPQTWIYRPFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-16-12(15)11-6-10(2-4-13-11)14-7-9-3-5-17-8-9/h2,4,6,9H,3,5,7-8H2,1H3,(H,13,14).
What are the key properties of methyl 4-(thiolan-3-ylmethylamino)pyridine-2-carboxylate?
methyl 4-(thiolan-3-ylmethylamino)pyridine-2-carboxylate has a molecular weight of 252.34 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(thiolan-3-ylmethylamino)pyridine-2-carboxylate is sourced from PubChem (CID 107296619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).