methyl (2R)-2-methyl-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]butanoate

C17H23N3O3 — CID 95154683

IUPACmethyl (2R)-2-methyl-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]butanoate
SMILESCC[C@@](C)(NC(=O)c1ccc(N2CCC(C)=N2)cc1)C(=O)OC
InChIInChI=1S/C17H23N3O3/c1-5-17(3,16(22)23-4)18-15(21)13-6-8-14(9-7-13)20-11-10-12(2)19-20/h6-9H,5,10-11H2,1-4H3,(H,18,21)/t17-/m1/s1
InChIKeyNRVUKVVNGDFJJT-QGZVFWFLSA-N
MW317.39 g/mol
LogP2.34
Rot. Bonds5

About methyl (2R)-2-methyl-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]butanoate

methyl (2R)-2-methyl-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]butanoate (PubChem CID 95154683) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is methyl (2R)-2-methyl-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2R)-2-methyl-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]butanoate
PubChem CID95154683
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Namemethyl (2R)-2-methyl-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]butanoate
SMILESCC[C@@](C)(NC(=O)c1ccc(N2CCC(C)=N2)cc1)C(=O)OC
InChIInChI=1S/C17H23N3O3/c1-5-17(3,16(22)23-4)18-15(21)13-6-8-14(9-7-13)20-11-10-12(2)19-20/h6-9H,5,10-11H2,1-4H3,(H,18,21)/t17-/m1/s1
InChIKeyNRVUKVVNGDFJJT-QGZVFWFLSA-N
XLogP2.34
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-methyl-2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]butanoate
CID 94799774
ethyl (2R)-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate
CID 94779819
N-(2-hydroxy-2,3-dimethylbutyl)-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide
CID 111484572
N-[3-(2-methoxyethylamino)-3-oxopropyl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide
CID 51092478
4-(5-methyl-3,4-dihydropyrazol-2-yl)-N-(2-methylsulfanylethyl)benzamide
CID 167958148
3-ethoxy-2,2-dimethyl-1-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]cyclobutane-1-carboxylic acid
CID 120700242
4-(5-methyl-3,4-dihydropyrazol-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]benzamide
CID 87041675
4-(5-methyl-3,4-dihydropyrazol-2-yl)-N-(5-oxo-1,4-dihydroimidazol-2-yl)benzamide
CID 51089713
N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide
CID 111696799
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide
CID 55699746
4-(5-methyl-3,4-dihydropyrazol-2-yl)-N-[2-(pyrazin-2-ylamino)ethyl]benzamide
CID 47054980
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
CID 55999950

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-methyl-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]butanoate?
The IUPAC name of methyl (2R)-2-methyl-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]butanoate (CID 95154683) is methyl (2R)-2-methyl-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]butanoate.
What is the SMILES notation for methyl (2R)-2-methyl-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]butanoate?
The canonical SMILES for methyl (2R)-2-methyl-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]butanoate is CC[C@@](C)(NC(=O)c1ccc(N2CCC(C)=N2)cc1)C(=O)OC.
What is the InChIKey of methyl (2R)-2-methyl-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]butanoate?
The InChIKey is NRVUKVVNGDFJJT-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-5-17(3,16(22)23-4)18-15(21)13-6-8-14(9-7-13)20-11-10-12(2)19-20/h6-9H,5,10-11H2,1-4H3,(H,18,21)/t17-/m1/s1.
What are the key properties of methyl (2R)-2-methyl-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]butanoate?
methyl (2R)-2-methyl-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]butanoate has a molecular weight of 317.39 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-methyl-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]butanoate is sourced from PubChem (CID 95154683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).