ethyl 2-(1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetate

C13H21N3O3 — CID 54890518

IUPACethyl 2-(1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetate
SMILESCCOC(=O)C(NCC1CCCO1)c1cnn(C)c1
InChIInChI=1S/C13H21N3O3/c1-3-18-13(17)12(10-7-15-16(2)9-10)14-8-11-5-4-6-19-11/h7,9,11-12,14H,3-6,8H2,1-2H3
InChIKeyLCKWZGYAKUVHLK-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.79
Rot. Bonds6

About ethyl 2-(1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetate

ethyl 2-(1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetate (PubChem CID 54890518) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is ethyl 2-(1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetate
PubChem CID54890518
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Nameethyl 2-(1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetate
SMILESCCOC(=O)C(NCC1CCCO1)c1cnn(C)c1
InChIInChI=1S/C13H21N3O3/c1-3-18-13(17)12(10-7-15-16(2)9-10)14-8-11-5-4-6-19-11/h7,9,11-12,14H,3-6,8H2,1-2H3
InChIKeyLCKWZGYAKUVHLK-UHFFFAOYSA-N
XLogP0.79
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(5-methylthiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetate
CID 61345194
1-(1-methylpyrazol-4-yl)-N'-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 115291177
methyl 2-(oxolan-2-ylmethylamino)-2-pyridin-3-ylacetate
CID 54890054
methyl 2-(oxolan-2-ylmethylamino)-2-(4-propan-2-ylphenyl)acetate
CID 60994062
ethyl 3-methyl-2-(oxolan-2-ylmethylamino)but-3-enoate
CID 114784517
ethyl 2-(4-methylanilino)-2-(1-methylpyrazol-4-yl)acetate
CID 60991776
2-(oxolan-2-ylmethylamino)-2-(4-propoxyphenyl)acetamide
CID 62497281
ethyl (2S)-2-amino-2-(1-methylpyrazol-4-yl)acetate
CID 93311142
2-(4-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 54889959
oxolan-2-ylmethyl N-[[1-(hydroxymethyl)cyclobutyl]-(1-methylpyrazol-4-yl)methyl]carbamate
CID 154770120
2-(3-ethylimidazol-4-yl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 66134514
methyl 2-(3-hydroxyphenyl)-2-(oxolan-2-ylmethylamino)acetate
CID 54890052

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetate?
The IUPAC name of ethyl 2-(1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetate (CID 54890518) is ethyl 2-(1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetate.
What is the SMILES notation for ethyl 2-(1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetate?
The canonical SMILES for ethyl 2-(1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetate is CCOC(=O)C(NCC1CCCO1)c1cnn(C)c1.
What is the InChIKey of ethyl 2-(1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetate?
The InChIKey is LCKWZGYAKUVHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-3-18-13(17)12(10-7-15-16(2)9-10)14-8-11-5-4-6-19-11/h7,9,11-12,14H,3-6,8H2,1-2H3.
What are the key properties of ethyl 2-(1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetate?
ethyl 2-(1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetate has a molecular weight of 267.33 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetate is sourced from PubChem (CID 54890518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).