methyl (4R)-4-hydroxy-1-[2-(2-methylpropylsulfanyl)ethyl]pyrrolidine-2-carboxylate

C12H23NO3S — CID 102561828

IUPACmethyl (4R)-4-hydroxy-1-[2-(2-methylpropylsulfanyl)ethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1C[C@@H](O)CN1CCSCC(C)C
InChIInChI=1S/C12H23NO3S/c1-9(2)8-17-5-4-13-7-10(14)6-11(13)12(15)16-3/h9-11,14H,4-8H2,1-3H3/t10-,11?/m1/s1
InChIKeyWURILYRJAJDHDS-NFJWQWPMSA-N
MW261.39 g/mol
LogP0.98
Rot. Bonds6

About methyl (4R)-4-hydroxy-1-[2-(2-methylpropylsulfanyl)ethyl]pyrrolidine-2-carboxylate

methyl (4R)-4-hydroxy-1-[2-(2-methylpropylsulfanyl)ethyl]pyrrolidine-2-carboxylate (PubChem CID 102561828) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is methyl (4R)-4-hydroxy-1-[2-(2-methylpropylsulfanyl)ethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-hydroxy-1-[2-(2-methylpropylsulfanyl)ethyl]pyrrolidine-2-carboxylate
PubChem CID102561828
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Namemethyl (4R)-4-hydroxy-1-[2-(2-methylpropylsulfanyl)ethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1C[C@@H](O)CN1CCSCC(C)C
InChIInChI=1S/C12H23NO3S/c1-9(2)8-17-5-4-13-7-10(14)6-11(13)12(15)16-3/h9-11,14H,4-8H2,1-3H3/t10-,11?/m1/s1
InChIKeyWURILYRJAJDHDS-NFJWQWPMSA-N
XLogP0.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-hydroxy-1-(2-hydroxypropyl)pyrrolidine-2-carboxylate
CID 112632729
methyl 4-hydroxy-1-(3-methoxy-3-oxopropyl)pyrrolidine-2-carboxylate
CID 112632826
methyl 4-hydroxy-1-(4-hydroxybutyl)pyrrolidine-2-carboxylate
CID 112632967
methyl 1-(2-cyclopropylethyl)-4-hydroxypyrrolidine-2-carboxylate
CID 112632988
methyl 4-hydroxy-1-(3-methoxypropyl)pyrrolidine-2-carboxylate
CID 72691020
methyl 1-decyl-4-hydroxypyrrolidine-2-carboxylate
CID 115971596
methyl 4-hydroxy-1-(3-hydroxy-3-methylbutyl)pyrrolidine-2-carboxylate
CID 112632679
methyl 4-hydroxy-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate
CID 112632759
methyl (2S,4S)-1-(2-chloroprop-2-enyl)-4-hydroxypyrrolidine-2-carboxylate
CID 71850543
methyl 4-hydroxy-1-[2-(methylamino)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 72693049
methyl 1-(2,2-diethoxyethyl)-4-hydroxypyrrolidine-2-carboxylate
CID 112632787
methyl 4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylate
CID 72979082

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-hydroxy-1-[2-(2-methylpropylsulfanyl)ethyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (4R)-4-hydroxy-1-[2-(2-methylpropylsulfanyl)ethyl]pyrrolidine-2-carboxylate (CID 102561828) is methyl (4R)-4-hydroxy-1-[2-(2-methylpropylsulfanyl)ethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (4R)-4-hydroxy-1-[2-(2-methylpropylsulfanyl)ethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (4R)-4-hydroxy-1-[2-(2-methylpropylsulfanyl)ethyl]pyrrolidine-2-carboxylate is COC(=O)C1C[C@@H](O)CN1CCSCC(C)C.
What is the InChIKey of methyl (4R)-4-hydroxy-1-[2-(2-methylpropylsulfanyl)ethyl]pyrrolidine-2-carboxylate?
The InChIKey is WURILYRJAJDHDS-NFJWQWPMSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-9(2)8-17-5-4-13-7-10(14)6-11(13)12(15)16-3/h9-11,14H,4-8H2,1-3H3/t10-,11?/m1/s1.
What are the key properties of methyl (4R)-4-hydroxy-1-[2-(2-methylpropylsulfanyl)ethyl]pyrrolidine-2-carboxylate?
methyl (4R)-4-hydroxy-1-[2-(2-methylpropylsulfanyl)ethyl]pyrrolidine-2-carboxylate has a molecular weight of 261.39 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-hydroxy-1-[2-(2-methylpropylsulfanyl)ethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 102561828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).