[1-(thiolan-3-yl)-3,6-dihydro-2H-pyridin-3-yl] 2,2-dimethylpropanoate

C14H23NO2S — CID 146627832

IUPAC[1-(thiolan-3-yl)-3,6-dihydro-2H-pyridin-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1C=CCN(C2CCSC2)C1
InChIInChI=1S/C14H23NO2S/c1-14(2,3)13(16)17-12-5-4-7-15(9-12)11-6-8-18-10-11/h4-5,11-12H,6-10H2,1-3H3
InChIKeySXMSXWBDTKOYEZ-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.32
Rot. Bonds2

About [1-(thiolan-3-yl)-3,6-dihydro-2H-pyridin-3-yl] 2,2-dimethylpropanoate

[1-(thiolan-3-yl)-3,6-dihydro-2H-pyridin-3-yl] 2,2-dimethylpropanoate (PubChem CID 146627832) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is [1-(thiolan-3-yl)-3,6-dihydro-2H-pyridin-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-(thiolan-3-yl)-3,6-dihydro-2H-pyridin-3-yl] 2,2-dimethylpropanoate
PubChem CID146627832
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name[1-(thiolan-3-yl)-3,6-dihydro-2H-pyridin-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1C=CCN(C2CCSC2)C1
InChIInChI=1S/C14H23NO2S/c1-14(2,3)13(16)17-12-5-4-7-15(9-12)11-6-8-18-10-11/h4-5,11-12H,6-10H2,1-3H3
InChIKeySXMSXWBDTKOYEZ-UHFFFAOYSA-N
XLogP2.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-cyclopentyl-3,6-dihydro-2H-pyridin-3-yl] 2,2-dimethylpropanoate
CID 146628757
[(3R)-1-(3-methylcyclohexyl)-3,6-dihydro-2H-pyridin-3-yl] 2,2-dimethylpropanoate
CID 146628673
[1-(2-methylcyclohexyl)-3,6-dihydro-2H-pyridin-3-yl] 2,2-dimethylpropanoate
CID 146660261
[(1R,4S)-4-hydroxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate
CID 15263359
3,3-dimethyl-1-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]butan-1-one
CID 134160509
[(7S,8R,9S,9aR)-8,9-bis(2,2-dimethylpropanoyloxy)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-7-yl] 2,2-dimethylpropanoate
CID 58644906
[(1R,4R)-4-acetyloxycyclopent-2-en-1-yl] 2,2-dimethylpropanoate
CID 12846337
2-[1-(thiolan-3-yl)azetidin-3-yl]acetic acid
CID 65069381
[(1S,2E,6S)-6-(2,2-dimethylpropanoyl)-6-methylcyclooct-2-en-1-yl] 2,2-dimethylpropanoate
CID 162467867
[(1R,4S)-4-chlorocyclohept-2-en-1-yl] 2,2-dimethylpropanoate
CID 131871895
4-(thiolan-3-yl)thiomorpholine-2-carboxylic acid
CID 164654282
3-[1-(thiolan-3-yl)piperidin-4-yl]oxypropanoic acid
CID 65065480

Frequently Asked Questions

What is the IUPAC name of [1-(thiolan-3-yl)-3,6-dihydro-2H-pyridin-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [1-(thiolan-3-yl)-3,6-dihydro-2H-pyridin-3-yl] 2,2-dimethylpropanoate (CID 146627832) is [1-(thiolan-3-yl)-3,6-dihydro-2H-pyridin-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-(thiolan-3-yl)-3,6-dihydro-2H-pyridin-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-(thiolan-3-yl)-3,6-dihydro-2H-pyridin-3-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1C=CCN(C2CCSC2)C1.
What is the InChIKey of [1-(thiolan-3-yl)-3,6-dihydro-2H-pyridin-3-yl] 2,2-dimethylpropanoate?
The InChIKey is SXMSXWBDTKOYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-14(2,3)13(16)17-12-5-4-7-15(9-12)11-6-8-18-10-11/h4-5,11-12H,6-10H2,1-3H3.
What are the key properties of [1-(thiolan-3-yl)-3,6-dihydro-2H-pyridin-3-yl] 2,2-dimethylpropanoate?
[1-(thiolan-3-yl)-3,6-dihydro-2H-pyridin-3-yl] 2,2-dimethylpropanoate has a molecular weight of 269.41 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(thiolan-3-yl)-3,6-dihydro-2H-pyridin-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 146627832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).