methyl 2-[(3S)-1-[3-(3,4-dimethylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate

C18H25NO3S — CID 99982349

IUPACmethyl 2-[(3S)-1-[3-(3,4-dimethylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CS[C@H]1CCN(C(=O)CCc2ccc(C)c(C)c2)C1
InChIInChI=1S/C18H25NO3S/c1-13-4-5-15(10-14(13)2)6-7-17(20)19-9-8-16(11-19)23-12-18(21)22-3/h4-5,10,16H,6-9,11-12H2,1-3H3/t16-/m0/s1
InChIKeyAUZRUWICPVOYKR-INIZCTEOSA-N
MW335.47 g/mol
LogP2.74
Rot. Bonds6

About methyl 2-[(3S)-1-[3-(3,4-dimethylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate

methyl 2-[(3S)-1-[3-(3,4-dimethylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate (PubChem CID 99982349) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is methyl 2-[(3S)-1-[3-(3,4-dimethylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1-[3-(3,4-dimethylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate
PubChem CID99982349
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Namemethyl 2-[(3S)-1-[3-(3,4-dimethylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CS[C@H]1CCN(C(=O)CCc2ccc(C)c(C)c2)C1
InChIInChI=1S/C18H25NO3S/c1-13-4-5-15(10-14(13)2)6-7-17(20)19-9-8-16(11-19)23-12-18(21)22-3/h4-5,10,16H,6-9,11-12H2,1-3H3/t16-/m0/s1
InChIKeyAUZRUWICPVOYKR-INIZCTEOSA-N
XLogP2.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-[3-(4-fluoro-3-methylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate
CID 86264274
methyl 1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-4-carboxylate
CID 100539386
methyl 2-[(3R)-1-[3-(2,3,4-trimethoxyphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate
CID 99982334
methyl 2-[1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]pyrrolidin-3-yl]sulfanylacetate
CID 86264262
3-(3,4-dimethylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178593
1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 84613853
methyl 2-[(3S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]sulfanylacetate
CID 99982042
methyl 4-[(3S)-3-(2-methoxy-2-oxoethyl)sulfanylpyrrolidine-1-carbonyl]benzoate
CID 99982077
methyl 2-[(3R)-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 99981985
methyl 2-[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate
CID 99981976
methyl 2-[(3R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate
CID 99982058
3-(4-methoxy-3-methylphenyl)-1-piperazin-1-ylpropan-1-one
CID 82133342

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1-[3-(3,4-dimethylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of methyl 2-[(3S)-1-[3-(3,4-dimethylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate (CID 99982349) is methyl 2-[(3S)-1-[3-(3,4-dimethylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(3S)-1-[3-(3,4-dimethylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[(3S)-1-[3-(3,4-dimethylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate is COC(=O)CS[C@H]1CCN(C(=O)CCc2ccc(C)c(C)c2)C1.
What is the InChIKey of methyl 2-[(3S)-1-[3-(3,4-dimethylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate?
The InChIKey is AUZRUWICPVOYKR-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-13-4-5-15(10-14(13)2)6-7-17(20)19-9-8-16(11-19)23-12-18(21)22-3/h4-5,10,16H,6-9,11-12H2,1-3H3/t16-/m0/s1.
What are the key properties of methyl 2-[(3S)-1-[3-(3,4-dimethylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate?
methyl 2-[(3S)-1-[3-(3,4-dimethylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate has a molecular weight of 335.47 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-1-[3-(3,4-dimethylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 99982349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).