methyl (2R,3S)-1-methyl-2-thiophen-2-ylpiperidine-3-carboxylate

C12H17NO2S — CID 90680167

IUPACmethyl (2R,3S)-1-methyl-2-thiophen-2-ylpiperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C)[C@H]1c1cccs1
InChIInChI=1S/C12H17NO2S/c1-13-7-3-5-9(12(14)15-2)11(13)10-6-4-8-16-10/h4,6,8-9,11H,3,5,7H2,1-2H3/t9-,11+/m0/s1
InChIKeyVPRWKPURTMXYQR-GXSJLCMTSA-N
MW239.34 g/mol
LogP2.30
Rot. Bonds2

About methyl (2R,3S)-1-methyl-2-thiophen-2-ylpiperidine-3-carboxylate

methyl (2R,3S)-1-methyl-2-thiophen-2-ylpiperidine-3-carboxylate (PubChem CID 90680167) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is methyl (2R,3S)-1-methyl-2-thiophen-2-ylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-1-methyl-2-thiophen-2-ylpiperidine-3-carboxylate
PubChem CID90680167
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Namemethyl (2R,3S)-1-methyl-2-thiophen-2-ylpiperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C)[C@H]1c1cccs1
InChIInChI=1S/C12H17NO2S/c1-13-7-3-5-9(12(14)15-2)11(13)10-6-4-8-16-10/h4,6,8-9,11H,3,5,7H2,1-2H3/t9-,11+/m0/s1
InChIKeyVPRWKPURTMXYQR-GXSJLCMTSA-N
XLogP2.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-1-methyl-2-thiophen-2-ylpiperidine-3-carboxylate?
The IUPAC name of methyl (2R,3S)-1-methyl-2-thiophen-2-ylpiperidine-3-carboxylate (CID 90680167) is methyl (2R,3S)-1-methyl-2-thiophen-2-ylpiperidine-3-carboxylate.
What is the SMILES notation for methyl (2R,3S)-1-methyl-2-thiophen-2-ylpiperidine-3-carboxylate?
The canonical SMILES for methyl (2R,3S)-1-methyl-2-thiophen-2-ylpiperidine-3-carboxylate is COC(=O)[C@H]1CCCN(C)[C@H]1c1cccs1.
What is the InChIKey of methyl (2R,3S)-1-methyl-2-thiophen-2-ylpiperidine-3-carboxylate?
The InChIKey is VPRWKPURTMXYQR-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-13-7-3-5-9(12(14)15-2)11(13)10-6-4-8-16-10/h4,6,8-9,11H,3,5,7H2,1-2H3/t9-,11+/m0/s1.
What are the key properties of methyl (2R,3S)-1-methyl-2-thiophen-2-ylpiperidine-3-carboxylate?
methyl (2R,3S)-1-methyl-2-thiophen-2-ylpiperidine-3-carboxylate has a molecular weight of 239.34 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-1-methyl-2-thiophen-2-ylpiperidine-3-carboxylate is sourced from PubChem (CID 90680167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).