methyl 1-[2-(2,5-dichlorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylate

C14H15Cl2NO3S — CID 112733616

IUPACmethyl 1-[2-(2,5-dichlorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C14H15Cl2NO3S/c1-20-14(19)9-4-5-17(7-9)13(18)8-21-12-6-10(15)2-3-11(12)16/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyODCUSBHCZZVDKS-UHFFFAOYSA-N
MW348.25 g/mol
LogP3.11
Rot. Bonds4

About methyl 1-[2-(2,5-dichlorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylate

methyl 1-[2-(2,5-dichlorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylate (PubChem CID 112733616) has the molecular formula C14H15Cl2NO3S and a molecular weight of 348.25 g/mol. Its IUPAC name is methyl 1-[2-(2,5-dichlorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2,5-dichlorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylate
PubChem CID112733616
Molecular FormulaC14H15Cl2NO3S
Molecular Weight348.25 g/mol
Exact Mass347.01
IUPAC Namemethyl 1-[2-(2,5-dichlorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C14H15Cl2NO3S/c1-20-14(19)9-4-5-17(7-9)13(18)8-21-12-6-10(15)2-3-11(12)16/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyODCUSBHCZZVDKS-UHFFFAOYSA-N
XLogP3.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,5-dichlorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029410
1-[2-(2,5-dichlorophenyl)sulfanylacetyl]piperidine-3-carboxamide
CID 78784829
methyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperidine-3-carboxylate
CID 78921125
methyl 1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate
CID 112733586
1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone
CID 119378981
1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone;hydrochloride
CID 119378980
methyl 1-[2-(2,6-dichlorophenyl)acetyl]pyrrolidine-3-carboxylate
CID 112733652
methyl 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate
CID 94038330
methyl 1-(3,4-dichlorobenzoyl)pyrrolidine-3-carboxylate
CID 84581364
methyl 1-[3-(2-chlorophenyl)propanoyl]pyrrolidine-3-carboxylate
CID 112733766
2-(2,5-dichlorophenyl)sulfanyl-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 112791443
2-(2,5-dichlorophenyl)sulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102785345

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2,5-dichlorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(2,5-dichlorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylate (CID 112733616) is methyl 1-[2-(2,5-dichlorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(2,5-dichlorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(2,5-dichlorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(C(=O)CSc2cc(Cl)ccc2Cl)C1.
What is the InChIKey of methyl 1-[2-(2,5-dichlorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylate?
The InChIKey is ODCUSBHCZZVDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO3S/c1-20-14(19)9-4-5-17(7-9)13(18)8-21-12-6-10(15)2-3-11(12)16/h2-3,6,9H,4-5,7-8H2,1H3.
What are the key properties of methyl 1-[2-(2,5-dichlorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylate?
methyl 1-[2-(2,5-dichlorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylate has a molecular weight of 348.25 g/mol, XLogP of 3.11, 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-dichlorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 112733616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).