ethyl 1-[3-(carbamoylamino)-3-oxopropyl]tetrazole-5-carboxylate

C8H12N6O4 — CID 79317376

IUPACethyl 1-[3-(carbamoylamino)-3-oxopropyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CCC(=O)NC(N)=O
InChIInChI=1S/C8H12N6O4/c1-2-18-7(16)6-11-12-13-14(6)4-3-5(15)10-8(9)17/h2-4H2,1H3,(H3,9,10,15,17)
InChIKeyHMJWKAOLGNDJKJ-UHFFFAOYSA-N
MW256.22 g/mol
LogP-1.57
Rot. Bonds5

About ethyl 1-[3-(carbamoylamino)-3-oxopropyl]tetrazole-5-carboxylate

ethyl 1-[3-(carbamoylamino)-3-oxopropyl]tetrazole-5-carboxylate (PubChem CID 79317376) has the molecular formula C8H12N6O4 and a molecular weight of 256.22 g/mol. Its IUPAC name is ethyl 1-[3-(carbamoylamino)-3-oxopropyl]tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(carbamoylamino)-3-oxopropyl]tetrazole-5-carboxylate
PubChem CID79317376
Molecular FormulaC8H12N6O4
Molecular Weight256.22 g/mol
Exact Mass256.09
IUPAC Nameethyl 1-[3-(carbamoylamino)-3-oxopropyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CCC(=O)NC(N)=O
InChIInChI=1S/C8H12N6O4/c1-2-18-7(16)6-11-12-13-14(6)4-3-5(15)10-8(9)17/h2-4H2,1H3,(H3,9,10,15,17)
InChIKeyHMJWKAOLGNDJKJ-UHFFFAOYSA-N
XLogP-1.57
TPSA142.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-(2-fluoroethyl)tetrazole-5-carboxylate
CID 80696635
ethyl 1-(3,3-dimethylbutyl)tetrazole-5-carboxylate
CID 79317604
ethyl 1-(3-methylbutyl)tetrazole-5-carboxylate
CID 79318083
ethyl 1-(3-hydroxy-3-methylbutyl)tetrazole-5-carboxylate
CID 79355947
ethyl 1-(3-ethylsulfonylpropyl)tetrazole-5-carboxylate
CID 79318403
ethyl 1-(2-pyridin-4-ylethyl)tetrazole-5-carboxylate
CID 79317617
ethyl 1-(3-phenylpropyl)tetrazole-5-carboxylate
CID 79318081
ethyl 1-[2-(2-methoxyethylamino)-2-oxoethyl]tetrazole-5-carboxylate
CID 79318406
ethyl 1-[2-oxo-2-(pentan-2-ylamino)ethyl]tetrazole-5-carboxylate
CID 79317843
ethyl 1-[2-(4-methoxyphenyl)ethyl]tetrazole-5-carboxylate
CID 79318396
ethyl 1-(2-hydroxy-2-methylbutyl)tetrazole-5-carboxylate
CID 114497664
ethyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]tetrazole-5-carboxylate
CID 79318244

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(carbamoylamino)-3-oxopropyl]tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-[3-(carbamoylamino)-3-oxopropyl]tetrazole-5-carboxylate (CID 79317376) is ethyl 1-[3-(carbamoylamino)-3-oxopropyl]tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[3-(carbamoylamino)-3-oxopropyl]tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[3-(carbamoylamino)-3-oxopropyl]tetrazole-5-carboxylate is CCOC(=O)c1nnnn1CCC(=O)NC(N)=O.
What is the InChIKey of ethyl 1-[3-(carbamoylamino)-3-oxopropyl]tetrazole-5-carboxylate?
The InChIKey is HMJWKAOLGNDJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6O4/c1-2-18-7(16)6-11-12-13-14(6)4-3-5(15)10-8(9)17/h2-4H2,1H3,(H3,9,10,15,17).
What are the key properties of ethyl 1-[3-(carbamoylamino)-3-oxopropyl]tetrazole-5-carboxylate?
ethyl 1-[3-(carbamoylamino)-3-oxopropyl]tetrazole-5-carboxylate has a molecular weight of 256.22 g/mol, XLogP of -1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(carbamoylamino)-3-oxopropyl]tetrazole-5-carboxylate is sourced from PubChem (CID 79317376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).