methyl 2-[(3S)-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate

C17H18N2O3S — CID 99982564

IUPACmethyl 2-[(3S)-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CS[C@H]1CCN(C(=O)c2ccc3ccccc3n2)C1
InChIInChI=1S/C17H18N2O3S/c1-22-16(20)11-23-13-8-9-19(10-13)17(21)15-7-6-12-4-2-3-5-14(12)18-15/h2-7,13H,8-11H2,1H3/t13-/m0/s1
InChIKeyRCLRYHMLYSSVQD-ZDUSSCGKSA-N
MW330.41 g/mol
LogP2.36
Rot. Bonds4

About methyl 2-[(3S)-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate

methyl 2-[(3S)-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate (PubChem CID 99982564) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is methyl 2-[(3S)-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate
PubChem CID99982564
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Namemethyl 2-[(3S)-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CS[C@H]1CCN(C(=O)c2ccc3ccccc3n2)C1
InChIInChI=1S/C17H18N2O3S/c1-22-16(20)11-23-13-8-9-19(10-13)17(21)15-7-6-12-4-2-3-5-14(12)18-15/h2-7,13H,8-11H2,1H3/t13-/m0/s1
InChIKeyRCLRYHMLYSSVQD-ZDUSSCGKSA-N
XLogP2.36
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate
CID 99981976
methyl 2-[(3R)-1-(2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 99982434
methyl 4-[(3S)-3-(2-methoxy-2-oxoethyl)sulfanylpyrrolidine-1-carbonyl]benzoate
CID 99982077
methyl 2-[(3R)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 99981951
methyl 2-[(3S)-1-[2-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]sulfanylacetate
CID 99982155
methyl 2-[1-(furan-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 86264218
methyl 2-[1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 86264279
(4-amino-3-methylpiperidin-1-yl)-quinolin-2-ylmethanone
CID 79868417
methyl 2-[(3R)-1-(4-tert-butylbenzoyl)pyrrolidin-3-yl]sulfanylacetate
CID 99982581
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-quinolin-2-ylmethanone
CID 40744893
[4-(chloromethyl)piperidin-1-yl]-quinolin-2-ylmethanone
CID 63398231
(4-methylsulfonylpiperidin-1-yl)-quinolin-2-ylmethanone
CID 90586527

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of methyl 2-[(3S)-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate (CID 99982564) is methyl 2-[(3S)-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(3S)-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[(3S)-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate is COC(=O)CS[C@H]1CCN(C(=O)c2ccc3ccccc3n2)C1.
What is the InChIKey of methyl 2-[(3S)-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate?
The InChIKey is RCLRYHMLYSSVQD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-22-16(20)11-23-13-8-9-19(10-13)17(21)15-7-6-12-4-2-3-5-14(12)18-15/h2-7,13H,8-11H2,1H3/t13-/m0/s1.
What are the key properties of methyl 2-[(3S)-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate?
methyl 2-[(3S)-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate has a molecular weight of 330.41 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 99982564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).