methyl (2S,4R)-4-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate

C14H21N3O3S — CID 50980602

IUPACmethyl (2S,4R)-4-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)Cc2sc(C)nc2C)CN1C
InChIInChI=1S/C14H21N3O3S/c1-8-12(21-9(2)15-8)6-13(18)16-10-5-11(14(19)20-4)17(3)7-10/h10-11H,5-7H2,1-4H3,(H,16,18)/t10-,11+/m1/s1
InChIKeyANRARICITSRDLO-MNOVXSKESA-N
MW311.41 g/mol
LogP0.66
Rot. Bonds4

About methyl (2S,4R)-4-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate

methyl (2S,4R)-4-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate (PubChem CID 50980602) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is methyl (2S,4R)-4-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate
PubChem CID50980602
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Namemethyl (2S,4R)-4-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)Cc2sc(C)nc2C)CN1C
InChIInChI=1S/C14H21N3O3S/c1-8-12(21-9(2)15-8)6-13(18)16-10-5-11(14(19)20-4)17(3)7-10/h10-11H,5-7H2,1-4H3,(H,16,18)/t10-,11+/m1/s1
InChIKeyANRARICITSRDLO-MNOVXSKESA-N
XLogP0.66
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate (CID 50980602) is methyl (2S,4R)-4-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)Cc2sc(C)nc2C)CN1C.
What is the InChIKey of methyl (2S,4R)-4-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate?
The InChIKey is ANRARICITSRDLO-MNOVXSKESA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-8-12(21-9(2)15-8)6-13(18)16-10-5-11(14(19)20-4)17(3)7-10/h10-11H,5-7H2,1-4H3,(H,16,18)/t10-,11+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate has a molecular weight of 311.41 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 50980602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).