methyl 4-[[(2S,4S)-4-methylsulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate

C14H25NO3S — CID 58778751

IUPACmethyl 4-[[(2S,4S)-4-methylsulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OC[C@@H]2C[C@H](SC)CN2)CC1
InChIInChI=1S/C14H25NO3S/c1-17-14(16)10-3-5-12(6-4-10)18-9-11-7-13(19-2)8-15-11/h10-13,15H,3-9H2,1-2H3/t10?,11-,12?,13-/m0/s1
InChIKeyXPECWRJZOYIIPK-MVKMKZAISA-N
MW287.42 g/mol
LogP1.83
Rot. Bonds5

About methyl 4-[[(2S,4S)-4-methylsulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate

methyl 4-[[(2S,4S)-4-methylsulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate (PubChem CID 58778751) has the molecular formula C14H25NO3S and a molecular weight of 287.42 g/mol. Its IUPAC name is methyl 4-[[(2S,4S)-4-methylsulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(2S,4S)-4-methylsulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
PubChem CID58778751
Molecular FormulaC14H25NO3S
Molecular Weight287.42 g/mol
Exact Mass287.16
IUPAC Namemethyl 4-[[(2S,4S)-4-methylsulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OC[C@@H]2C[C@H](SC)CN2)CC1
InChIInChI=1S/C14H25NO3S/c1-17-14(16)10-3-5-12(6-4-10)18-9-11-7-13(19-2)8-15-11/h10-13,15H,3-9H2,1-2H3/t10?,11-,12?,13-/m0/s1
InChIKeyXPECWRJZOYIIPK-MVKMKZAISA-N
XLogP1.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.42
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(2S,4S)-4-methylsulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl 4-[[(4S)-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
CID 142151920
ethyl 4-[[(2S,4S)-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;molecular fluorine
CID 157424412
methyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate
CID 14036227
methyl 4-[[(2R,3S)-3-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
CID 58778556
methyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate;hydrochloride
CID 14036226
methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-3-methylcyclohexane-1-carboxylate
CID 58778717
methyl 4-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
CID 58778865
methyl 4-prop-2-enoxycyclohexane-1-carboxylate
CID 114450554
methyl 4-(2-aminoethoxy)cyclohexane-1-carboxylate
CID 114450564
[(2S)-4-methylsulfanylpyrrolidin-2-yl]methanol
CID 88973819
methyl 5-(fluoromethyl)pyrrolidine-3-carboxylate
CID 67033610
methyl 4-(2-propylsulfonylethoxy)cyclohexane-1-carboxylate
CID 106721827

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S,4S)-4-methylsulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[(2S,4S)-4-methylsulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate (CID 58778751) is methyl 4-[[(2S,4S)-4-methylsulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[(2S,4S)-4-methylsulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[(2S,4S)-4-methylsulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate is COC(=O)C1CCC(OC[C@@H]2C[C@H](SC)CN2)CC1.
What is the InChIKey of methyl 4-[[(2S,4S)-4-methylsulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
The InChIKey is XPECWRJZOYIIPK-MVKMKZAISA-N. The full InChI is InChI=1S/C14H25NO3S/c1-17-14(16)10-3-5-12(6-4-10)18-9-11-7-13(19-2)8-15-11/h10-13,15H,3-9H2,1-2H3/t10?,11-,12?,13-/m0/s1.
What are the key properties of methyl 4-[[(2S,4S)-4-methylsulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
methyl 4-[[(2S,4S)-4-methylsulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate has a molecular weight of 287.42 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S,4S)-4-methylsulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 58778751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).