methyl 2-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzoate

C16H16N2O4S — CID 121150532

IUPACmethyl 2-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N1CCC(Oc2nccs2)C1
InChIInChI=1S/C16H16N2O4S/c1-21-15(20)13-5-3-2-4-12(13)14(19)18-8-6-11(10-18)22-16-17-7-9-23-16/h2-5,7,9,11H,6,8,10H2,1H3
InChIKeyWUNMMPZYEJVRIM-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.22
Rot. Bonds4

About methyl 2-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzoate

methyl 2-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzoate (PubChem CID 121150532) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is methyl 2-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzoate
PubChem CID121150532
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Namemethyl 2-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N1CCC(Oc2nccs2)C1
InChIInChI=1S/C16H16N2O4S/c1-21-15(20)13-5-3-2-4-12(13)14(19)18-8-6-11(10-18)22-16-17-7-9-23-16/h2-5,7,9,11H,6,8,10H2,1H3
InChIKeyWUNMMPZYEJVRIM-UHFFFAOYSA-N
XLogP2.22
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-methoxy-3-pyridinyl)-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]methanone
CID 121150505
phenyl-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]methanone
CID 121150299
2,2-dimethyl-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]propan-1-one
CID 121150296
(4-tert-butylphenyl)-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]methanone
CID 121150576
methyl 2-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidine-1-carbonyl]benzoate
CID 129417220
(3,4-dimethylphenyl)-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]methanone
CID 121150554
[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]-(2,4,6-trimethylphenyl)methanone
CID 121150333
(2-ethoxyphenyl)-[3-(1,3-thiazol-2-yloxy)azetidin-1-yl]methanone
CID 90627456
(2-methoxy-3-pyridinyl)-[3-(1,3-thiazol-2-yloxy)azetidin-1-yl]methanone
CID 90627573
(4-propan-2-yloxyphenyl)-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]methanone
CID 121150357
4-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzonitrile
CID 121150315
(2-fluorophenyl)-[4-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]piperidin-1-yl]methanone
CID 90617593

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzoate?
The IUPAC name of methyl 2-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzoate (CID 121150532) is methyl 2-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 2-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 2-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzoate is COC(=O)c1ccccc1C(=O)N1CCC(Oc2nccs2)C1.
What is the InChIKey of methyl 2-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzoate?
The InChIKey is WUNMMPZYEJVRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-21-15(20)13-5-3-2-4-12(13)14(19)18-8-6-11(10-18)22-16-17-7-9-23-16/h2-5,7,9,11H,6,8,10H2,1H3.
What are the key properties of methyl 2-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzoate?
methyl 2-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzoate has a molecular weight of 332.38 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzoate is sourced from PubChem (CID 121150532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).