methyl 2-[(3R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate

C14H15ClFNO3S — CID 99982058

IUPACmethyl 2-[(3R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CS[C@@H]1CCN(C(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C14H15ClFNO3S/c1-20-13(18)8-21-10-4-5-17(7-10)14(19)11-3-2-9(16)6-12(11)15/h2-3,6,10H,4-5,7-8H2,1H3/t10-/m1/s1
InChIKeyBPEPZWJFHALQIA-SNVBAGLBSA-N
MW331.80 g/mol
LogP2.60
Rot. Bonds4

About methyl 2-[(3R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate

methyl 2-[(3R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate (PubChem CID 99982058) has the molecular formula C14H15ClFNO3S and a molecular weight of 331.80 g/mol. Its IUPAC name is methyl 2-[(3R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(3R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate
PubChem CID99982058
Molecular FormulaC14H15ClFNO3S
Molecular Weight331.80 g/mol
Exact Mass331.04
IUPAC Namemethyl 2-[(3R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CS[C@@H]1CCN(C(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C14H15ClFNO3S/c1-20-13(18)8-21-10-4-5-17(7-10)14(19)11-3-2-9(16)6-12(11)15/h2-3,6,10H,4-5,7-8H2,1H3/t10-/m1/s1
InChIKeyBPEPZWJFHALQIA-SNVBAGLBSA-N
XLogP2.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate
CID 99981976
methyl 1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylate
CID 112733669
(2-chloro-4-fluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916558
(2-chloro-4-fluorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 55173736
methyl 2-[(3S)-1-[2-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]sulfanylacetate
CID 99982155
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
4-[1-(2-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]-N-methylpiperidine-1-carboxamide
CID 91910199
methyl 2-[(3R)-1-(4-tert-butylbenzoyl)pyrrolidin-3-yl]sulfanylacetate
CID 99982581
(2-chloro-4-fluorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61205270
(2-chloro-4-fluorophenyl)-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 93032513

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of methyl 2-[(3R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate (CID 99982058) is methyl 2-[(3R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(3R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[(3R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate is COC(=O)CS[C@@H]1CCN(C(=O)c2ccc(F)cc2Cl)C1.
What is the InChIKey of methyl 2-[(3R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate?
The InChIKey is BPEPZWJFHALQIA-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H15ClFNO3S/c1-20-13(18)8-21-10-4-5-17(7-10)14(19)11-3-2-9(16)6-12(11)15/h2-3,6,10H,4-5,7-8H2,1H3/t10-/m1/s1.
What are the key properties of methyl 2-[(3R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate?
methyl 2-[(3R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate has a molecular weight of 331.80 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 2-[(3R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 99982058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).