[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate

C17H21N3O3 — CID 8552943

IUPAC[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCC[C@H](C)NC(=O)COC(=O)c1ccc(-n2nccc2C)cc1
InChIInChI=1S/C17H21N3O3/c1-4-12(2)19-16(21)11-23-17(22)14-5-7-15(8-6-14)20-13(3)9-10-18-20/h5-10,12H,4,11H2,1-3H3,(H,19,21)/t12-/m0/s1
InChIKeyGSHGIXFQFSHRKT-LBPRGKRZSA-N
MW315.37 g/mol
LogP2.25
Rot. Bonds6

About [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate

[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate (PubChem CID 8552943) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
PubChem CID8552943
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
SMILESCC[C@H](C)NC(=O)COC(=O)c1ccc(-n2nccc2C)cc1
InChIInChI=1S/C17H21N3O3/c1-4-12(2)19-16(21)11-23-17(22)14-5-7-15(8-6-14)20-13(3)9-10-18-20/h5-10,12H,4,11H2,1-3H3,(H,19,21)/t12-/m0/s1
InChIKeyGSHGIXFQFSHRKT-LBPRGKRZSA-N
XLogP2.25
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8554472
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8554417
4-O-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296484
[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8552464
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8553069
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8552639
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8552225
[2-(butan-2-ylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 18074325
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949759
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563385
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949758
[2-(butan-2-ylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195539

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The IUPAC name of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate (CID 8552943) is [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate is CC[C@H](C)NC(=O)COC(=O)c1ccc(-n2nccc2C)cc1.
What is the InChIKey of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
The InChIKey is GSHGIXFQFSHRKT-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-4-12(2)19-16(21)11-23-17(22)14-5-7-15(8-6-14)20-13(3)9-10-18-20/h5-10,12H,4,11H2,1-3H3,(H,19,21)/t12-/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate?
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate has a molecular weight of 315.37 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate is sourced from PubChem (CID 8552943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).