methyl (2S)-2-[(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-methylamino]-3-ethoxypropanoate

C18H31N3O4 — CID 97029569

IUPACmethyl (2S)-2-[(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-methylamino]-3-ethoxypropanoate
SMILESCCOC[C@@H](C(=O)OC)N(C)C(=O)c1cc(C(C)C)n(C(C)(C)C)n1
InChIInChI=1S/C18H31N3O4/c1-9-25-11-15(17(23)24-8)20(7)16(22)13-10-14(12(2)3)21(19-13)18(4,5)6/h10,12,15H,9,11H2,1-8H3/t15-/m0/s1
InChIKeyMHRUZQIRZXEJPS-HNNXBMFYSA-N
MW353.46 g/mol
LogP2.41
Rot. Bonds7

About methyl (2S)-2-[(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-methylamino]-3-ethoxypropanoate

methyl (2S)-2-[(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-methylamino]-3-ethoxypropanoate (PubChem CID 97029569) has the molecular formula C18H31N3O4 and a molecular weight of 353.46 g/mol. Its IUPAC name is methyl (2S)-2-[(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-methylamino]-3-ethoxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-methylamino]-3-ethoxypropanoate
PubChem CID97029569
Molecular FormulaC18H31N3O4
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC Namemethyl (2S)-2-[(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-methylamino]-3-ethoxypropanoate
SMILESCCOC[C@@H](C(=O)OC)N(C)C(=O)c1cc(C(C)C)n(C(C)(C)C)n1
InChIInChI=1S/C18H31N3O4/c1-9-25-11-15(17(23)24-8)20(7)16(22)13-10-14(12(2)3)21(19-13)18(4,5)6/h10,12,15H,9,11H2,1-8H3/t15-/m0/s1
InChIKeyMHRUZQIRZXEJPS-HNNXBMFYSA-N
XLogP2.41
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-methylamino]-3-ethoxypropanoate?
The IUPAC name of methyl (2S)-2-[(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-methylamino]-3-ethoxypropanoate (CID 97029569) is methyl (2S)-2-[(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-methylamino]-3-ethoxypropanoate.
What is the SMILES notation for methyl (2S)-2-[(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-methylamino]-3-ethoxypropanoate?
The canonical SMILES for methyl (2S)-2-[(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-methylamino]-3-ethoxypropanoate is CCOC[C@@H](C(=O)OC)N(C)C(=O)c1cc(C(C)C)n(C(C)(C)C)n1.
What is the InChIKey of methyl (2S)-2-[(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-methylamino]-3-ethoxypropanoate?
The InChIKey is MHRUZQIRZXEJPS-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H31N3O4/c1-9-25-11-15(17(23)24-8)20(7)16(22)13-10-14(12(2)3)21(19-13)18(4,5)6/h10,12,15H,9,11H2,1-8H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-methylamino]-3-ethoxypropanoate?
methyl (2S)-2-[(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-methylamino]-3-ethoxypropanoate has a molecular weight of 353.46 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-methylamino]-3-ethoxypropanoate is sourced from PubChem (CID 97029569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).