methyl 2,3,4,5,7,7a-hexahydro-1H-thiopyrano[3,4-b]pyrrole-3a-carboxylate

C9H15NO2S — CID 105453849

IUPACmethyl 2,3,4,5,7,7a-hexahydro-1H-thiopyrano[3,4-b]pyrrole-3a-carboxylate
SMILESCOC(=O)C12CCNC1CSCC2
InChIInChI=1S/C9H15NO2S/c1-12-8(11)9-2-4-10-7(9)6-13-5-3-9/h7,10H,2-6H2,1H3
InChIKeyVSIZRKUCDMSUOU-UHFFFAOYSA-N
MW201.29 g/mol
LogP0.64
Rot. Bonds1

About methyl 2,3,4,5,7,7a-hexahydro-1H-thiopyrano[3,4-b]pyrrole-3a-carboxylate

methyl 2,3,4,5,7,7a-hexahydro-1H-thiopyrano[3,4-b]pyrrole-3a-carboxylate (PubChem CID 105453849) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is methyl 2,3,4,5,7,7a-hexahydro-1H-thiopyrano[3,4-b]pyrrole-3a-carboxylate.

Molecular Properties

Compound Namemethyl 2,3,4,5,7,7a-hexahydro-1H-thiopyrano[3,4-b]pyrrole-3a-carboxylate
PubChem CID105453849
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Namemethyl 2,3,4,5,7,7a-hexahydro-1H-thiopyrano[3,4-b]pyrrole-3a-carboxylate
SMILESCOC(=O)C12CCNC1CSCC2
InChIInChI=1S/C9H15NO2S/c1-12-8(11)9-2-4-10-7(9)6-13-5-3-9/h7,10H,2-6H2,1H3
InChIKeyVSIZRKUCDMSUOU-UHFFFAOYSA-N
XLogP0.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3aS,6aR)-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-3a-carboxylate
CID 167739534
methyl 1-(thiolan-3-yl)cyclopropane-1-carboxylate
CID 176838404
methyl 4-hydroxythiane-4-carboxylate
CID 62214662
tert-butyl (3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxylate
CID 124703584
methyl (1S,6S)-3-azabicyclo[4.1.0]heptane-6-carboxylate;hydrochloride
CID 135382656
methyl 1-(thiolan-2-yl)cyclopropane-1-carboxylate
CID 176838382
methyl 3-hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate
CID 84805977
(1R,5S)-2-azabicyclo[3.1.0]hexane-5-carboxylic acid
CID 98111876
methyl 2-methyl-4-(thian-4-yl)pyrrolidine-2-carboxylate
CID 117269877
methyl 1-[(3S)-piperidin-3-yl]cyclopropane-1-carboxylate
CID 124547745
methyl 2-ethyl-1-oxa-6-thiaspiro[2.5]octane-2-carboxylate
CID 165447920
methyl 4-(propan-2-ylamino)thiane-4-carboxylate
CID 61317383

Frequently Asked Questions

What is the IUPAC name of methyl 2,3,4,5,7,7a-hexahydro-1H-thiopyrano[3,4-b]pyrrole-3a-carboxylate?
The IUPAC name of methyl 2,3,4,5,7,7a-hexahydro-1H-thiopyrano[3,4-b]pyrrole-3a-carboxylate (CID 105453849) is methyl 2,3,4,5,7,7a-hexahydro-1H-thiopyrano[3,4-b]pyrrole-3a-carboxylate.
What is the SMILES notation for methyl 2,3,4,5,7,7a-hexahydro-1H-thiopyrano[3,4-b]pyrrole-3a-carboxylate?
The canonical SMILES for methyl 2,3,4,5,7,7a-hexahydro-1H-thiopyrano[3,4-b]pyrrole-3a-carboxylate is COC(=O)C12CCNC1CSCC2.
What is the InChIKey of methyl 2,3,4,5,7,7a-hexahydro-1H-thiopyrano[3,4-b]pyrrole-3a-carboxylate?
The InChIKey is VSIZRKUCDMSUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-12-8(11)9-2-4-10-7(9)6-13-5-3-9/h7,10H,2-6H2,1H3.
What are the key properties of methyl 2,3,4,5,7,7a-hexahydro-1H-thiopyrano[3,4-b]pyrrole-3a-carboxylate?
methyl 2,3,4,5,7,7a-hexahydro-1H-thiopyrano[3,4-b]pyrrole-3a-carboxylate has a molecular weight of 201.29 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,4,5,7,7a-hexahydro-1H-thiopyrano[3,4-b]pyrrole-3a-carboxylate is sourced from PubChem (CID 105453849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).