methyl 5-methyl-2-[(2S)-1-[[(3S)-4-methylpent-1-yn-3-yl]carbamoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

C17H23N3O3S — CID 124885525

IUPACmethyl 5-methyl-2-[(2S)-1-[[(3S)-4-methylpent-1-yn-3-yl]carbamoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILESC#C[C@@H](NC(=O)N1CCC[C@H]1c1nc(C(=O)OC)c(C)s1)C(C)C
InChIInChI=1S/C17H23N3O3S/c1-6-12(10(2)3)18-17(22)20-9-7-8-13(20)15-19-14(11(4)24-15)16(21)23-5/h1,10,12-13H,7-9H2,2-5H3,(H,18,22)/t12-,13+/m1/s1
InChIKeyUDEMOBUQBQMXOQ-OLZOCXBDSA-N
MW349.46 g/mol
LogP2.74
Rot. Bonds4

About methyl 5-methyl-2-[(2S)-1-[[(3S)-4-methylpent-1-yn-3-yl]carbamoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

methyl 5-methyl-2-[(2S)-1-[[(3S)-4-methylpent-1-yn-3-yl]carbamoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (PubChem CID 124885525) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is methyl 5-methyl-2-[(2S)-1-[[(3S)-4-methylpent-1-yn-3-yl]carbamoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-[(2S)-1-[[(3S)-4-methylpent-1-yn-3-yl]carbamoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
PubChem CID124885525
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Namemethyl 5-methyl-2-[(2S)-1-[[(3S)-4-methylpent-1-yn-3-yl]carbamoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILESC#C[C@@H](NC(=O)N1CCC[C@H]1c1nc(C(=O)OC)c(C)s1)C(C)C
InChIInChI=1S/C17H23N3O3S/c1-6-12(10(2)3)18-17(22)20-9-7-8-13(20)15-19-14(11(4)24-15)16(21)23-5/h1,10,12-13H,7-9H2,2-5H3,(H,18,22)/t12-,13+/m1/s1
InChIKeyUDEMOBUQBQMXOQ-OLZOCXBDSA-N
XLogP2.74
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 5-methyl-2-[(2S)-1-[[(3S)-4-methylpent-1-yn-3-yl]carbamoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

methyl 2-[(2R)-1-(5-ethyl-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylate
CID 124887067
2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 167890682
methyl 2-[(2S)-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylate
CID 124886467
2-(4,5-dimethyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
CID 18542490
methyl 5-methyl-2-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
CID 124888834
methyl 5-methyl-2-(2-methylcyclopropyl)-1,3-thiazole-4-carboxylate
CID 115422925
ethyl (2R)-2-[[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]amino]propanoate
CID 92894389
methyl 2-(2-ethylpiperidin-1-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306720
methyl 5-methyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
CID 115424355
ethyl (2R)-2-[[(2S)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]amino]propanoate
CID 93070486
N-[(1S)-1-cyclohexyl-2-[2-[4-(4-fluorobenzoyl)-5-methyl-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 71133726
N-[1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-5-methyl-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 138690841

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-[(2S)-1-[[(3S)-4-methylpent-1-yn-3-yl]carbamoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-methyl-2-[(2S)-1-[[(3S)-4-methylpent-1-yn-3-yl]carbamoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (CID 124885525) is methyl 5-methyl-2-[(2S)-1-[[(3S)-4-methylpent-1-yn-3-yl]carbamoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-[(2S)-1-[[(3S)-4-methylpent-1-yn-3-yl]carbamoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-methyl-2-[(2S)-1-[[(3S)-4-methylpent-1-yn-3-yl]carbamoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is C#C[C@@H](NC(=O)N1CCC[C@H]1c1nc(C(=O)OC)c(C)s1)C(C)C.
What is the InChIKey of methyl 5-methyl-2-[(2S)-1-[[(3S)-4-methylpent-1-yn-3-yl]carbamoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is UDEMOBUQBQMXOQ-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-6-12(10(2)3)18-17(22)20-9-7-8-13(20)15-19-14(11(4)24-15)16(21)23-5/h1,10,12-13H,7-9H2,2-5H3,(H,18,22)/t12-,13+/m1/s1.
What are the key properties of methyl 5-methyl-2-[(2S)-1-[[(3S)-4-methylpent-1-yn-3-yl]carbamoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
methyl 5-methyl-2-[(2S)-1-[[(3S)-4-methylpent-1-yn-3-yl]carbamoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 349.46 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-[(2S)-1-[[(3S)-4-methylpent-1-yn-3-yl]carbamoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 124885525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).