methyl 1-[2-(4-chlorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate

C14H16ClNO3S — CID 43409923

IUPACmethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO3S/c1-19-14(18)12-3-2-8-16(12)13(17)9-20-11-6-4-10(15)5-7-11/h4-7,12H,2-3,8-9H2,1H3
InChIKeyLUVLWRRAZOQKSM-UHFFFAOYSA-N
MW313.81 g/mol
LogP2.60
Rot. Bonds4

About methyl 1-[2-(4-chlorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate

methyl 1-[2-(4-chlorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate (PubChem CID 43409923) has the molecular formula C14H16ClNO3S and a molecular weight of 313.81 g/mol. Its IUPAC name is methyl 1-[2-(4-chlorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate
PubChem CID43409923
Molecular FormulaC14H16ClNO3S
Molecular Weight313.81 g/mol
Exact Mass313.05
IUPAC Namemethyl 1-[2-(4-chlorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO3S/c1-19-14(18)12-3-2-8-16(12)13(17)9-20-11-6-4-10(15)5-7-11/h4-7,12H,2-3,8-9H2,1H3
InChIKeyLUVLWRRAZOQKSM-UHFFFAOYSA-N
XLogP2.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate
CID 43409959
methyl 1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylate
CID 43422559
methyl 1-[3-(2,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxylate
CID 43423525
methyl (2S)-1-[3-(3,5-dichloro-4-hydroxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylate
CID 15056313
1-[2-(4-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 43092846
methyl 1-[2-(2,4-dichlorophenyl)acetyl]piperidine-2-carboxylate
CID 115280064
methyl 1-[2-(2,5-dimethylphenyl)sulfanylacetyl]pyrrolidine-2-carboxylate
CID 43410178
methyl 1-(2-thiophen-2-ylsulfanylacetyl)piperidine-2-carboxylate
CID 78986623
methyl 1-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]pyrrolidine-2-carboxylate
CID 43623806
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
methyl 4-[2-(4-fluorophenyl)sulfanylacetyl]morpholine-3-carboxylate
CID 115670262
methyl (2S)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxylate
CID 2337414

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-chlorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[2-(4-chlorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate (CID 43409923) is methyl 1-[2-(4-chlorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-chlorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-(4-chlorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of methyl 1-[2-(4-chlorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate?
The InChIKey is LUVLWRRAZOQKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3S/c1-19-14(18)12-3-2-8-16(12)13(17)9-20-11-6-4-10(15)5-7-11/h4-7,12H,2-3,8-9H2,1H3.
What are the key properties of methyl 1-[2-(4-chlorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate?
methyl 1-[2-(4-chlorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate has a molecular weight of 313.81 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-chlorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 43409923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).