ethyl 1-[1-(methylamino)-1-oxopropan-2-yl]tetrazole-5-carboxylate

C8H13N5O3 — CID 79317682

IUPACethyl 1-[1-(methylamino)-1-oxopropan-2-yl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1C(C)C(=O)NC
InChIInChI=1S/C8H13N5O3/c1-4-16-8(15)6-10-11-12-13(6)5(2)7(14)9-3/h5H,4H2,1-3H3,(H,9,14)
InChIKeyRGJOHUPYLOISCE-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.84
Rot. Bonds4

About ethyl 1-[1-(methylamino)-1-oxopropan-2-yl]tetrazole-5-carboxylate

ethyl 1-[1-(methylamino)-1-oxopropan-2-yl]tetrazole-5-carboxylate (PubChem CID 79317682) has the molecular formula C8H13N5O3 and a molecular weight of 227.22 g/mol. Its IUPAC name is ethyl 1-[1-(methylamino)-1-oxopropan-2-yl]tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(methylamino)-1-oxopropan-2-yl]tetrazole-5-carboxylate
PubChem CID79317682
Molecular FormulaC8H13N5O3
Molecular Weight227.22 g/mol
Exact Mass227.10
IUPAC Nameethyl 1-[1-(methylamino)-1-oxopropan-2-yl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1C(C)C(=O)NC
InChIInChI=1S/C8H13N5O3/c1-4-16-8(15)6-10-11-12-13(6)5(2)7(14)9-3/h5H,4H2,1-3H3,(H,9,14)
InChIKeyRGJOHUPYLOISCE-UHFFFAOYSA-N
XLogP-0.84
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]tetrazole-5-carboxylate
CID 79317381
ethyl 1-(1-anilino-1-oxopropan-2-yl)tetrazole-5-carboxylate
CID 79309339
ethyl 1-[1-oxo-1-(pentylamino)propan-2-yl]tetrazole-5-carboxylate
CID 79317458
ethyl 1-(3-methylbutyl)tetrazole-5-carboxylate
CID 79318083
ethyl 1-[2-oxo-2-(pentan-2-ylamino)ethyl]tetrazole-5-carboxylate
CID 79317843
ethyl 1-(2-fluoroethyl)tetrazole-5-carboxylate
CID 80696635
ethyl 1-[3-(carbamoylamino)-3-oxopropyl]tetrazole-5-carboxylate
CID 79317376
ethyl 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]tetrazole-5-carboxylate
CID 79318323
ethyl 5-methyl-1-[1-(3-methylbutylamino)-1-oxopropan-2-yl]triazole-4-carboxylate
CID 103104945
ethyl 1-[1-(butylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate
CID 103104840
1-[1-(methylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid
CID 55030098
ethyl 1-(3,3-dimethylbutyl)tetrazole-5-carboxylate
CID 79317604

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(methylamino)-1-oxopropan-2-yl]tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-[1-(methylamino)-1-oxopropan-2-yl]tetrazole-5-carboxylate (CID 79317682) is ethyl 1-[1-(methylamino)-1-oxopropan-2-yl]tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[1-(methylamino)-1-oxopropan-2-yl]tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[1-(methylamino)-1-oxopropan-2-yl]tetrazole-5-carboxylate is CCOC(=O)c1nnnn1C(C)C(=O)NC.
What is the InChIKey of ethyl 1-[1-(methylamino)-1-oxopropan-2-yl]tetrazole-5-carboxylate?
The InChIKey is RGJOHUPYLOISCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O3/c1-4-16-8(15)6-10-11-12-13(6)5(2)7(14)9-3/h5H,4H2,1-3H3,(H,9,14).
What are the key properties of ethyl 1-[1-(methylamino)-1-oxopropan-2-yl]tetrazole-5-carboxylate?
ethyl 1-[1-(methylamino)-1-oxopropan-2-yl]tetrazole-5-carboxylate has a molecular weight of 227.22 g/mol, XLogP of -0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(methylamino)-1-oxopropan-2-yl]tetrazole-5-carboxylate is sourced from PubChem (CID 79317682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).