ethyl (2S)-2-amino-2-(1-methylpyrazol-4-yl)acetate

C8H13N3O2 — CID 93311142

IUPACethyl (2S)-2-amino-2-(1-methylpyrazol-4-yl)acetate
SMILESCCOC(=O)[C@@H](N)c1cnn(C)c1
InChIInChI=1S/C8H13N3O2/c1-3-13-8(12)7(9)6-4-10-11(2)5-6/h4-5,7H,3,9H2,1-2H3/t7-/m0/s1
InChIKeySHAFNNGNHTWZQT-ZETCQYMHSA-N
MW183.21 g/mol
LogP-0.02
Rot. Bonds3

About ethyl (2S)-2-amino-2-(1-methylpyrazol-4-yl)acetate

ethyl (2S)-2-amino-2-(1-methylpyrazol-4-yl)acetate (PubChem CID 93311142) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is ethyl (2S)-2-amino-2-(1-methylpyrazol-4-yl)acetate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-2-(1-methylpyrazol-4-yl)acetate
PubChem CID93311142
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Nameethyl (2S)-2-amino-2-(1-methylpyrazol-4-yl)acetate
SMILESCCOC(=O)[C@@H](N)c1cnn(C)c1
InChIInChI=1S/C8H13N3O2/c1-3-13-8(12)7(9)6-4-10-11(2)5-6/h4-5,7H,3,9H2,1-2H3/t7-/m0/s1
InChIKeySHAFNNGNHTWZQT-ZETCQYMHSA-N
XLogP-0.02
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopropylmethyl 2-amino-2-(1-methylpyrazol-4-yl)acetate
CID 115288981
propan-2-yl 2-amino-2-(1-methylpyrazol-4-yl)acetate
CID 115288979
2-amino-2-(1-methylpyrazol-4-yl)-N-propan-2-yl-N-propylacetamide
CID 113279791
2-amino-N-cyclopropyl-N-ethyl-2-(1-methylpyrazol-4-yl)acetamide
CID 115289735
ethyl 2-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]-(2-methylpropyl)amino]acetate
CID 115290153
2-amino-N-(3-ethoxypropyl)-2-(1-methylpyrazol-4-yl)acetamide
CID 115289645
ethyl 3,4-dihydroxy-4-(1-methylpyrazol-4-yl)butanoate
CID 171896783
2-amino-N-[2-(ethylamino)-2-oxoethyl]-N-methyl-2-(1-methylpyrazol-4-yl)acetamide
CID 115290215
2-amino-N-[(4-ethylphenyl)methyl]-N-methyl-2-(1-methylpyrazol-4-yl)acetamide
CID 115289817
methyl 2-amino-2-(1-propylpyrazol-4-yl)acetate
CID 103572127
ethyl 3-(dimethylamino)-3-(1-methylpyrazol-4-yl)propanoate
CID 64541804
ethyl 2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetate
CID 118318070

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-2-(1-methylpyrazol-4-yl)acetate?
The IUPAC name of ethyl (2S)-2-amino-2-(1-methylpyrazol-4-yl)acetate (CID 93311142) is ethyl (2S)-2-amino-2-(1-methylpyrazol-4-yl)acetate.
What is the SMILES notation for ethyl (2S)-2-amino-2-(1-methylpyrazol-4-yl)acetate?
The canonical SMILES for ethyl (2S)-2-amino-2-(1-methylpyrazol-4-yl)acetate is CCOC(=O)[C@@H](N)c1cnn(C)c1.
What is the InChIKey of ethyl (2S)-2-amino-2-(1-methylpyrazol-4-yl)acetate?
The InChIKey is SHAFNNGNHTWZQT-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-3-13-8(12)7(9)6-4-10-11(2)5-6/h4-5,7H,3,9H2,1-2H3/t7-/m0/s1.
What are the key properties of ethyl (2S)-2-amino-2-(1-methylpyrazol-4-yl)acetate?
ethyl (2S)-2-amino-2-(1-methylpyrazol-4-yl)acetate has a molecular weight of 183.21 g/mol, XLogP of -0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-2-(1-methylpyrazol-4-yl)acetate is sourced from PubChem (CID 93311142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).