3-methyl-1-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid

C14H18N2O4S — CID 120529355

IUPAC3-methyl-1-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2cnc(C3CCCO3)s2)C1
InChIInChI=1S/C14H18N2O4S/c1-14(13(18)19)4-5-16(8-14)12(17)10-7-15-11(21-10)9-3-2-6-20-9/h7,9H,2-6,8H2,1H3,(H,18,19)
InChIKeyWXRPDCJVHYBYSE-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.93
Rot. Bonds3

About 3-methyl-1-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 120529355) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-methyl-1-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID120529355
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name3-methyl-1-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2cnc(C3CCCO3)s2)C1
InChIInChI=1S/C14H18N2O4S/c1-14(13(18)19)4-5-16(8-14)12(17)10-7-15-11(21-10)9-3-2-6-20-9/h7,9H,2-6,8H2,1H3,(H,18,19)
InChIKeyWXRPDCJVHYBYSE-UHFFFAOYSA-N
XLogP1.93
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(2-ethyl-1,3-thiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124684594
3-methyl-1-(2-propyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119256229
(3R)-1-[2-(furan-2-yl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695780
(3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125132297
(3R)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695777
2-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120534113
1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 102553338
(3S,3aR,6aR)-2-[2-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 129469136
(3R)-3-methyl-1-[2-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 125148523
(3R)-3-methyl-1-[2-[[(2R)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 125148522
3-methyl-1-[2-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 119256061
[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone
CID 97080977

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid (CID 120529355) is 3-methyl-1-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)c2cnc(C3CCCO3)s2)C1.
What is the InChIKey of 3-methyl-1-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is WXRPDCJVHYBYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-14(13(18)19)4-5-16(8-14)12(17)10-7-15-11(21-10)9-3-2-6-20-9/h7,9H,2-6,8H2,1H3,(H,18,19).
What are the key properties of 3-methyl-1-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 310.38 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120529355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).