ethyl 1-[1-oxo-1-(pentylamino)propan-2-yl]tetrazole-5-carboxylate

C12H21N5O3 — CID 79317458

IUPACethyl 1-[1-oxo-1-(pentylamino)propan-2-yl]tetrazole-5-carboxylate
SMILESCCCCCNC(=O)C(C)n1nnnc1C(=O)OCC
InChIInChI=1S/C12H21N5O3/c1-4-6-7-8-13-11(18)9(3)17-10(14-15-16-17)12(19)20-5-2/h9H,4-8H2,1-3H3,(H,13,18)
InChIKeyMATKDTGQNZURLM-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.72
Rot. Bonds8

About ethyl 1-[1-oxo-1-(pentylamino)propan-2-yl]tetrazole-5-carboxylate

ethyl 1-[1-oxo-1-(pentylamino)propan-2-yl]tetrazole-5-carboxylate (PubChem CID 79317458) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is ethyl 1-[1-oxo-1-(pentylamino)propan-2-yl]tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-oxo-1-(pentylamino)propan-2-yl]tetrazole-5-carboxylate
PubChem CID79317458
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Nameethyl 1-[1-oxo-1-(pentylamino)propan-2-yl]tetrazole-5-carboxylate
SMILESCCCCCNC(=O)C(C)n1nnnc1C(=O)OCC
InChIInChI=1S/C12H21N5O3/c1-4-6-7-8-13-11(18)9(3)17-10(14-15-16-17)12(19)20-5-2/h9H,4-8H2,1-3H3,(H,13,18)
InChIKeyMATKDTGQNZURLM-UHFFFAOYSA-N
XLogP0.72
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[1-(methylamino)-1-oxopropan-2-yl]tetrazole-5-carboxylate
CID 79317682
ethyl 1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]tetrazole-5-carboxylate
CID 79317381
ethyl 1-[1-(butylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate
CID 103104840
ethyl 1-(1-anilino-1-oxopropan-2-yl)tetrazole-5-carboxylate
CID 79309339
ethyl 1-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate
CID 103105166
1-[1-oxo-1-(pentylamino)propan-2-yl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62054362
5-(2-aminoethyl)-1-[1-oxo-1-(pentylamino)propan-2-yl]triazole-4-carboxylic acid
CID 103118965
2-(4-chloro-5-methylpyrazol-1-yl)-N-octadecylpropanamide
CID 19533617
ethyl 5-methyl-1-[1-(3-methylbutylamino)-1-oxopropan-2-yl]triazole-4-carboxylate
CID 103104945
2-(3-methylpyrazol-1-yl)-N-octadecylpropanamide
CID 19536880
ethyl 1-(3-methylbutyl)tetrazole-5-carboxylate
CID 79318083
1-[1-(butylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid
CID 62053896

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-oxo-1-(pentylamino)propan-2-yl]tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-[1-oxo-1-(pentylamino)propan-2-yl]tetrazole-5-carboxylate (CID 79317458) is ethyl 1-[1-oxo-1-(pentylamino)propan-2-yl]tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[1-oxo-1-(pentylamino)propan-2-yl]tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[1-oxo-1-(pentylamino)propan-2-yl]tetrazole-5-carboxylate is CCCCCNC(=O)C(C)n1nnnc1C(=O)OCC.
What is the InChIKey of ethyl 1-[1-oxo-1-(pentylamino)propan-2-yl]tetrazole-5-carboxylate?
The InChIKey is MATKDTGQNZURLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-4-6-7-8-13-11(18)9(3)17-10(14-15-16-17)12(19)20-5-2/h9H,4-8H2,1-3H3,(H,13,18).
What are the key properties of ethyl 1-[1-oxo-1-(pentylamino)propan-2-yl]tetrazole-5-carboxylate?
ethyl 1-[1-oxo-1-(pentylamino)propan-2-yl]tetrazole-5-carboxylate has a molecular weight of 283.33 g/mol, XLogP of 0.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-oxo-1-(pentylamino)propan-2-yl]tetrazole-5-carboxylate is sourced from PubChem (CID 79317458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).