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

C16H26N4O3 — CID 50966323

IUPACmethyl (2S,4R)-4-[[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate
SMILESCCc1c(C)nn(CC(=O)N[C@@H]2C[C@@H](C(=O)OC)N(C)C2)c1C
InChIInChI=1S/C16H26N4O3/c1-6-13-10(2)18-20(11(13)3)9-15(21)17-12-7-14(16(22)23-5)19(4)8-12/h12,14H,6-9H2,1-5H3,(H,17,21)/t12-,14+/m1/s1
InChIKeyUBLIHJODRIBEFL-OCCSQVGLSA-N
MW322.41 g/mol
LogP0.42
Rot. Bonds5

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

methyl (2S,4R)-4-[[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate (PubChem CID 50966323) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is methyl (2S,4R)-4-[[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate
PubChem CID50966323
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Namemethyl (2S,4R)-4-[[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate
SMILESCCc1c(C)nn(CC(=O)N[C@@H]2C[C@@H](C(=O)OC)N(C)C2)c1C
InChIInChI=1S/C16H26N4O3/c1-6-13-10(2)18-20(11(13)3)9-15(21)17-12-7-14(16(22)23-5)19(4)8-12/h12,14H,6-9H2,1-5H3,(H,17,21)/t12-,14+/m1/s1
InChIKeyUBLIHJODRIBEFL-OCCSQVGLSA-N
XLogP0.42
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S,4R)-4-[[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate with MolForge

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Related Compounds

2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]amino]acetic acid
CID 50948679
1-{2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-3,4,5-trimethyl-1H-pyrazole
CID 74243529
N~1~-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N~2~-(2-methoxyethyl)-N~2~-methylglycinamide
CID 118774020
methyl (2S)-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoate
CID 48653643
1-(2,2,2-trifluoroacetyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 110870143
(2R,4S)-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 120466502
[(2R,4S)-4-fluoropyrrolidin-2-yl]-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 120471591
(2S,4R)-1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 120965530
(2R,4S)-N-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-4-methoxypyrrolidine-2-carboxamide;hydrochloride
CID 121548938
(2R,4S)-N-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-4-methoxypyrrolidine-2-carboxamide
CID 121548939
(2R,4S)-N-[(1R)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-4-methoxypyrrolidine-2-carboxamide
CID 124621242
(2R,4S)-N-[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-4-methoxypyrrolidine-2-carboxamide
CID 124621243

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate (CID 50966323) is methyl (2S,4R)-4-[[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate is CCc1c(C)nn(CC(=O)N[C@@H]2C[C@@H](C(=O)OC)N(C)C2)c1C.
What is the InChIKey of methyl (2S,4R)-4-[[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate?
The InChIKey is UBLIHJODRIBEFL-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-6-13-10(2)18-20(11(13)3)9-15(21)17-12-7-14(16(22)23-5)19(4)8-12/h12,14H,6-9H2,1-5H3,(H,17,21)/t12-,14+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 0.42, 5 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-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]amino]-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 50966323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).