methyl (2S)-1-[3-(3,5-dichloro-4-hydroxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylate

C15H17Cl2NO4S — CID 15056313

IUPACmethyl (2S)-1-[3-(3,5-dichloro-4-hydroxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)CCSc1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C15H17Cl2NO4S/c1-22-15(21)12-3-2-5-18(12)13(19)4-6-23-9-7-10(16)14(20)11(17)8-9/h7-8,12,20H,2-6H2,1H3/t12-/m0/s1
InChIKeyVMWSLWUNRUMILW-LBPRGKRZSA-N
MW378.28 g/mol
LogP3.35
Rot. Bonds5

About methyl (2S)-1-[3-(3,5-dichloro-4-hydroxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[3-(3,5-dichloro-4-hydroxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 15056313) has the molecular formula C15H17Cl2NO4S and a molecular weight of 378.28 g/mol. Its IUPAC name is methyl (2S)-1-[3-(3,5-dichloro-4-hydroxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[3-(3,5-dichloro-4-hydroxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylate
PubChem CID15056313
Molecular FormulaC15H17Cl2NO4S
Molecular Weight378.28 g/mol
Exact Mass377.03
IUPAC Namemethyl (2S)-1-[3-(3,5-dichloro-4-hydroxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)CCSc1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C15H17Cl2NO4S/c1-22-15(21)12-3-2-5-18(12)13(19)4-6-23-9-7-10(16)14(20)11(17)8-9/h7-8,12,20H,2-6H2,1H3/t12-/m0/s1
InChIKeyVMWSLWUNRUMILW-LBPRGKRZSA-N
XLogP3.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.28
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[2-(4-chlorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate
CID 43409923
methyl 1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate
CID 62590989
methyl 1-[3-(2,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxylate
CID 43423525
methyl 1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylate
CID 43422559
methyl 1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate
CID 43409959
(2R)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 119371042
(2R)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 78922340
methyl 1-[2-(2,4-dichlorophenyl)acetyl]piperidine-2-carboxylate
CID 115280064
methyl 1-(4-ethoxybutanoyl)pyrrolidine-2-carboxylate
CID 112729164
methyl 1-[2-(2,5-dimethylphenyl)sulfanylacetyl]pyrrolidine-2-carboxylate
CID 43410178
methyl 1-[2-(2-chloro-4-fluorophenoxy)acetyl]pyrrolidine-2-carboxylate
CID 43410117
methyl (2S)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxylate
CID 2337414

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[3-(3,5-dichloro-4-hydroxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[3-(3,5-dichloro-4-hydroxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylate (CID 15056313) is methyl (2S)-1-[3-(3,5-dichloro-4-hydroxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[3-(3,5-dichloro-4-hydroxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[3-(3,5-dichloro-4-hydroxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)CCSc1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of methyl (2S)-1-[3-(3,5-dichloro-4-hydroxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is VMWSLWUNRUMILW-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17Cl2NO4S/c1-22-15(21)12-3-2-5-18(12)13(19)4-6-23-9-7-10(16)14(20)11(17)8-9/h7-8,12,20H,2-6H2,1H3/t12-/m0/s1.
What are the key properties of methyl (2S)-1-[3-(3,5-dichloro-4-hydroxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[3-(3,5-dichloro-4-hydroxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 378.28 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[3-(3,5-dichloro-4-hydroxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 15056313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).