methyl (2S)-2-[(2-cyanoacetyl)-[1-(1H-pyrazol-4-yl)ethyl]amino]-3,3-dimethylbutanoate

C15H22N4O3 — CID 67101386

IUPACmethyl (2S)-2-[(2-cyanoacetyl)-[1-(1H-pyrazol-4-yl)ethyl]amino]-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](N(C(=O)CC#N)C(C)c1cn[nH]c1)C(C)(C)C
InChIInChI=1S/C15H22N4O3/c1-10(11-8-17-18-9-11)19(12(20)6-7-16)13(14(21)22-5)15(2,3)4/h8-10,13H,6H2,1-5H3,(H,17,18)/t10?,13-/m1/s1
InChIKeyXZKMDQFMNSCTBF-JLOHTSLTSA-N
MW306.37 g/mol
LogP1.80
Rot. Bonds5

About methyl (2S)-2-[(2-cyanoacetyl)-[1-(1H-pyrazol-4-yl)ethyl]amino]-3,3-dimethylbutanoate

methyl (2S)-2-[(2-cyanoacetyl)-[1-(1H-pyrazol-4-yl)ethyl]amino]-3,3-dimethylbutanoate (PubChem CID 67101386) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is methyl (2S)-2-[(2-cyanoacetyl)-[1-(1H-pyrazol-4-yl)ethyl]amino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-cyanoacetyl)-[1-(1H-pyrazol-4-yl)ethyl]amino]-3,3-dimethylbutanoate
PubChem CID67101386
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Namemethyl (2S)-2-[(2-cyanoacetyl)-[1-(1H-pyrazol-4-yl)ethyl]amino]-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](N(C(=O)CC#N)C(C)c1cn[nH]c1)C(C)(C)C
InChIInChI=1S/C15H22N4O3/c1-10(11-8-17-18-9-11)19(12(20)6-7-16)13(14(21)22-5)15(2,3)4/h8-10,13H,6H2,1-5H3,(H,17,18)/t10?,13-/m1/s1
InChIKeyXZKMDQFMNSCTBF-JLOHTSLTSA-N
XLogP1.80
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-cyanoacetyl)-[1-(1H-pyrazol-4-yl)ethyl]amino]-3,3-dimethylbutanoate?
The IUPAC name of methyl (2S)-2-[(2-cyanoacetyl)-[1-(1H-pyrazol-4-yl)ethyl]amino]-3,3-dimethylbutanoate (CID 67101386) is methyl (2S)-2-[(2-cyanoacetyl)-[1-(1H-pyrazol-4-yl)ethyl]amino]-3,3-dimethylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(2-cyanoacetyl)-[1-(1H-pyrazol-4-yl)ethyl]amino]-3,3-dimethylbutanoate?
The canonical SMILES for methyl (2S)-2-[(2-cyanoacetyl)-[1-(1H-pyrazol-4-yl)ethyl]amino]-3,3-dimethylbutanoate is COC(=O)[C@@H](N(C(=O)CC#N)C(C)c1cn[nH]c1)C(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(2-cyanoacetyl)-[1-(1H-pyrazol-4-yl)ethyl]amino]-3,3-dimethylbutanoate?
The InChIKey is XZKMDQFMNSCTBF-JLOHTSLTSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-10(11-8-17-18-9-11)19(12(20)6-7-16)13(14(21)22-5)15(2,3)4/h8-10,13H,6H2,1-5H3,(H,17,18)/t10?,13-/m1/s1.
What are the key properties of methyl (2S)-2-[(2-cyanoacetyl)-[1-(1H-pyrazol-4-yl)ethyl]amino]-3,3-dimethylbutanoate?
methyl (2S)-2-[(2-cyanoacetyl)-[1-(1H-pyrazol-4-yl)ethyl]amino]-3,3-dimethylbutanoate has a molecular weight of 306.37 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-cyanoacetyl)-[1-(1H-pyrazol-4-yl)ethyl]amino]-3,3-dimethylbutanoate is sourced from PubChem (CID 67101386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).