methyl 3-(methylsulfonylmethylamino)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoate

C19H23N3O5S2 — CID 66777082

IUPACmethyl 3-(methylsulfonylmethylamino)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoate
SMILESCOC(=O)c1cc(NCS(C)(=O)=O)cc(C(=O)N2CCC[C@@H]2c2nc(C)cs2)c1
InChIInChI=1S/C19H23N3O5S2/c1-12-10-28-17(21-12)16-5-4-6-22(16)18(23)13-7-14(19(24)27-2)9-15(8-13)20-11-29(3,25)26/h7-10,16,20H,4-6,11H2,1-3H3/t16-/m1/s1
InChIKeyKGIYYIQEKUUIGC-MRXNPFEDSA-N
MW437.54 g/mol
LogP2.63
Rot. Bonds6

About methyl 3-(methylsulfonylmethylamino)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoate

methyl 3-(methylsulfonylmethylamino)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoate (PubChem CID 66777082) has the molecular formula C19H23N3O5S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is methyl 3-(methylsulfonylmethylamino)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-(methylsulfonylmethylamino)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoate
PubChem CID66777082
Molecular FormulaC19H23N3O5S2
Molecular Weight437.54 g/mol
Exact Mass437.11
IUPAC Namemethyl 3-(methylsulfonylmethylamino)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoate
SMILESCOC(=O)c1cc(NCS(C)(=O)=O)cc(C(=O)N2CCC[C@@H]2c2nc(C)cs2)c1
InChIInChI=1S/C19H23N3O5S2/c1-12-10-28-17(21-12)16-5-4-6-22(16)18(23)13-7-14(19(24)27-2)9-15(8-13)20-11-29(3,25)26/h7-10,16,20H,4-6,11H2,1-3H3/t16-/m1/s1
InChIKeyKGIYYIQEKUUIGC-MRXNPFEDSA-N
XLogP2.63
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-(methylsulfonylmethylamino)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoate with MolForge

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Related Compounds

methyl 3-formyl-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoate
CID 57496021
methyl 3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoate
CID 57496018
methyl 2-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-4-carboxylate
CID 57496019
[4-(methoxymethyl)phenyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 95762290
4-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-6-(2-oxopiperidin-1-yl)pyridine-2-carbohydrazide
CID 76551991
2-methoxy-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 141313042
3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzoic acid
CID 66697590
2-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-4-carboxamide
CID 68671050
(5-methylfuran-2-yl)-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 95762285
1-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 123326617
[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone
CID 136557575
N-[6-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-4-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-2-pyridinyl]-N-methylmethanesulfonamide
CID 67514891

Frequently Asked Questions

What is the IUPAC name of methyl 3-(methylsulfonylmethylamino)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoate?
The IUPAC name of methyl 3-(methylsulfonylmethylamino)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoate (CID 66777082) is methyl 3-(methylsulfonylmethylamino)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 3-(methylsulfonylmethylamino)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 3-(methylsulfonylmethylamino)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoate is COC(=O)c1cc(NCS(C)(=O)=O)cc(C(=O)N2CCC[C@@H]2c2nc(C)cs2)c1.
What is the InChIKey of methyl 3-(methylsulfonylmethylamino)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoate?
The InChIKey is KGIYYIQEKUUIGC-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H23N3O5S2/c1-12-10-28-17(21-12)16-5-4-6-22(16)18(23)13-7-14(19(24)27-2)9-15(8-13)20-11-29(3,25)26/h7-10,16,20H,4-6,11H2,1-3H3/t16-/m1/s1.
What are the key properties of methyl 3-(methylsulfonylmethylamino)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoate?
methyl 3-(methylsulfonylmethylamino)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoate has a molecular weight of 437.54 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(methylsulfonylmethylamino)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoate is sourced from PubChem (CID 66777082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).