ethyl 1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]tetrazole-5-carboxylate

C13H21N5O3 — CID 79309584

IUPACethyl 1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CC(=O)NC1CCC(C)CC1
InChIInChI=1S/C13H21N5O3/c1-3-21-13(20)12-15-16-17-18(12)8-11(19)14-10-6-4-9(2)5-7-10/h9-10H,3-8H2,1-2H3,(H,14,19)
InChIKeyGBTYAXNQTPGMSS-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.54
Rot. Bonds5

About ethyl 1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]tetrazole-5-carboxylate

ethyl 1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]tetrazole-5-carboxylate (PubChem CID 79309584) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl 1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]tetrazole-5-carboxylate
PubChem CID79309584
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Nameethyl 1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CC(=O)NC1CCC(C)CC1
InChIInChI=1S/C13H21N5O3/c1-3-21-13(20)12-15-16-17-18(12)8-11(19)14-10-6-4-9(2)5-7-10/h9-10H,3-8H2,1-2H3,(H,14,19)
InChIKeyGBTYAXNQTPGMSS-UHFFFAOYSA-N
XLogP0.54
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]tetrazole-5-carboxylate (CID 79309584) is ethyl 1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]tetrazole-5-carboxylate is CCOC(=O)c1nnnn1CC(=O)NC1CCC(C)CC1.
What is the InChIKey of ethyl 1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]tetrazole-5-carboxylate?
The InChIKey is GBTYAXNQTPGMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-3-21-13(20)12-15-16-17-18(12)8-11(19)14-10-6-4-9(2)5-7-10/h9-10H,3-8H2,1-2H3,(H,14,19).
What are the key properties of ethyl 1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]tetrazole-5-carboxylate?
ethyl 1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]tetrazole-5-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]tetrazole-5-carboxylate is sourced from PubChem (CID 79309584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).