methyl 3-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]propanoate

C10H19NO2S — CID 138638056

IUPACmethyl 3-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]propanoate
SMILESCOC(=O)CCSC[C@@H]1CCCN1C
InChIInChI=1S/C10H19NO2S/c1-11-6-3-4-9(11)8-14-7-5-10(12)13-2/h9H,3-8H2,1-2H3/t9-/m0/s1
InChIKeyTZAMORGLSHSULT-VIFPVBQESA-N
MW217.33 g/mol
LogP1.38
Rot. Bonds5

About methyl 3-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]propanoate

methyl 3-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]propanoate (PubChem CID 138638056) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is methyl 3-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]propanoate
PubChem CID138638056
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Namemethyl 3-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]propanoate
SMILESCOC(=O)CCSC[C@@H]1CCCN1C
InChIInChI=1S/C10H19NO2S/c1-11-6-3-4-9(11)8-14-7-5-10(12)13-2/h9H,3-8H2,1-2H3/t9-/m0/s1
InChIKeyTZAMORGLSHSULT-VIFPVBQESA-N
XLogP1.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]butanoate
CID 79313620
methyl 3-[2-(1-methylpiperidin-2-yl)ethylamino]propanoate
CID 60692147
methyl 3-(2-cyclopentyl-2-oxoethyl)sulfanylpropanoate
CID 104752257
methyl 3-[ethyl-[2-(1-methylpiperidin-2-yl)ethyl]amino]propanoate
CID 62026994
methyl 4-(2-ethylpyrrolidin-1-yl)butanoate
CID 60973990
methyl 3-[2-(cyclohexylamino)ethylsulfanyl]propanoate
CID 115653965
methyl 3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]propanoate
CID 162750775
methyl 3-[(2R)-2-ethylpiperidin-1-yl]propanoate
CID 51697486
methyl 2-[(1-methylpyrrolidin-2-yl)methylamino]propanoate
CID 106020086
methyl 3-(1-methylpyrrolidin-2-yl)but-3-enoate
CID 117268528
methyl N-[(1-methylpiperidin-2-yl)methyl]carbamate
CID 116655199
methyl 3-[5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-pyridinyl]propanoate
CID 54571875

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]propanoate?
The IUPAC name of methyl 3-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]propanoate (CID 138638056) is methyl 3-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]propanoate is COC(=O)CCSC[C@@H]1CCCN1C.
What is the InChIKey of methyl 3-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]propanoate?
The InChIKey is TZAMORGLSHSULT-VIFPVBQESA-N. The full InChI is InChI=1S/C10H19NO2S/c1-11-6-3-4-9(11)8-14-7-5-10(12)13-2/h9H,3-8H2,1-2H3/t9-/m0/s1.
What are the key properties of methyl 3-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]propanoate?
methyl 3-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]propanoate has a molecular weight of 217.33 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]propanoate is sourced from PubChem (CID 138638056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).