methyl 1-[2-(2,5-dimethylphenyl)sulfanylacetyl]pyrrolidine-2-carboxylate

C16H21NO3S — CID 43410178

IUPACmethyl 1-[2-(2,5-dimethylphenyl)sulfanylacetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)CSc1cc(C)ccc1C
InChIInChI=1S/C16H21NO3S/c1-11-6-7-12(2)14(9-11)21-10-15(18)17-8-4-5-13(17)16(19)20-3/h6-7,9,13H,4-5,8,10H2,1-3H3
InChIKeyHBQSOGFXAKQIRS-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.56
Rot. Bonds4

About methyl 1-[2-(2,5-dimethylphenyl)sulfanylacetyl]pyrrolidine-2-carboxylate

methyl 1-[2-(2,5-dimethylphenyl)sulfanylacetyl]pyrrolidine-2-carboxylate (PubChem CID 43410178) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is methyl 1-[2-(2,5-dimethylphenyl)sulfanylacetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2,5-dimethylphenyl)sulfanylacetyl]pyrrolidine-2-carboxylate
PubChem CID43410178
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Namemethyl 1-[2-(2,5-dimethylphenyl)sulfanylacetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)CSc1cc(C)ccc1C
InChIInChI=1S/C16H21NO3S/c1-11-6-7-12(2)14(9-11)21-10-15(18)17-8-4-5-13(17)16(19)20-3/h6-7,9,13H,4-5,8,10H2,1-3H3
InChIKeyHBQSOGFXAKQIRS-UHFFFAOYSA-N
XLogP2.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-2-carboxamide
CID 84840649
methyl (2R)-1-[2-(2,5-dimethylphenyl)acetyl]piperidine-2-carboxylate
CID 79835771
2-(2,5-dimethylphenyl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone
CID 112786259
methyl 1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate
CID 43409959
methyl 1-[2-(4-chlorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate
CID 43409923
methyl 1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylate
CID 43422559
2-(2,5-dimethylphenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)ethanone
CID 55764276
(2R)-1-[2-(2,4-dimethylphenyl)sulfanylacetyl]piperidine-2-carboxamide
CID 8809563
methyl 1-(2-thiophen-2-ylsulfanylacetyl)piperidine-2-carboxylate
CID 78986623
2-(2,5-dimethylphenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43403143
methyl 1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-2-carboxylate
CID 43423145
(3S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81120220

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2,5-dimethylphenyl)sulfanylacetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[2-(2,5-dimethylphenyl)sulfanylacetyl]pyrrolidine-2-carboxylate (CID 43410178) is methyl 1-[2-(2,5-dimethylphenyl)sulfanylacetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(2,5-dimethylphenyl)sulfanylacetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-(2,5-dimethylphenyl)sulfanylacetyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)CSc1cc(C)ccc1C.
What is the InChIKey of methyl 1-[2-(2,5-dimethylphenyl)sulfanylacetyl]pyrrolidine-2-carboxylate?
The InChIKey is HBQSOGFXAKQIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-11-6-7-12(2)14(9-11)21-10-15(18)17-8-4-5-13(17)16(19)20-3/h6-7,9,13H,4-5,8,10H2,1-3H3.
What are the key properties of methyl 1-[2-(2,5-dimethylphenyl)sulfanylacetyl]pyrrolidine-2-carboxylate?
methyl 1-[2-(2,5-dimethylphenyl)sulfanylacetyl]pyrrolidine-2-carboxylate has a molecular weight of 307.41 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2,5-dimethylphenyl)sulfanylacetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 43410178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).