ethyl 5-[[[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]amino]methyl]furan-2-carboxylate

C21H27N5O3 — CID 7291012

IUPACethyl 5-[[[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]amino]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(CN[C@@](C)(CC)c2nnnn2-c2c(C)cccc2C)o1
InChIInChI=1S/C21H27N5O3/c1-6-21(5,22-13-16-11-12-17(29-16)19(27)28-7-2)20-23-24-25-26(20)18-14(3)9-8-10-15(18)4/h8-12,22H,6-7,13H2,1-5H3/t21-/m0/s1
InChIKeyNJJZSPJMPUTPTO-NRFANRHFSA-N
MW397.48 g/mol
LogP3.46
Rot. Bonds8

About ethyl 5-[[[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]amino]methyl]furan-2-carboxylate

ethyl 5-[[[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]amino]methyl]furan-2-carboxylate (PubChem CID 7291012) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is ethyl 5-[[[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]amino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]amino]methyl]furan-2-carboxylate
PubChem CID7291012
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Nameethyl 5-[[[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]amino]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(CN[C@@](C)(CC)c2nnnn2-c2c(C)cccc2C)o1
InChIInChI=1S/C21H27N5O3/c1-6-21(5,22-13-16-11-12-17(29-16)19(27)28-7-2)20-23-24-25-26(20)18-14(3)9-8-10-15(18)4/h8-12,22H,6-7,13H2,1-5H3/t21-/m0/s1
InChIKeyNJJZSPJMPUTPTO-NRFANRHFSA-N
XLogP3.46
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[[[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]amino]methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]furan-2-carboxylate
CID 7660937
N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]-4-ethoxyaniline
CID 3559515
ethyl 5-(2,2-dimethylpropyl)furan-2-carboxylate
CID 59637083
N-[(2S)-2-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]butan-2-yl]-2-methoxyaniline
CID 51697986
ethyl 5-[(2-methylpropanoylamino)methyl]furan-2-carboxylate
CID 71976282
(2R)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]-N-(furan-2-ylmethyl)butan-2-amine
CID 94086636
4-[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]morpholine
CID 51695117
3-[(5-ethoxycarbonylfuran-2-yl)methyl]pentan-3-ylazanium
CID 22299463
ethyl 5-[(2-methoxyethylamino)methyl]furan-2-carboxylate
CID 115904417
ethyl 5-[[(6-chloropyrazin-2-yl)amino]methyl]furan-2-carboxylate
CID 10379013
ethyl 5-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]furan-2-carboxylate
CID 86782844
methyl 5-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-2-carboxylate
CID 115908766

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]amino]methyl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[[[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]amino]methyl]furan-2-carboxylate (CID 7291012) is ethyl 5-[[[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]amino]methyl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[[[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]amino]methyl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[[[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]amino]methyl]furan-2-carboxylate is CCOC(=O)c1ccc(CN[C@@](C)(CC)c2nnnn2-c2c(C)cccc2C)o1.
What is the InChIKey of ethyl 5-[[[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]amino]methyl]furan-2-carboxylate?
The InChIKey is NJJZSPJMPUTPTO-NRFANRHFSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-6-21(5,22-13-16-11-12-17(29-16)19(27)28-7-2)20-23-24-25-26(20)18-14(3)9-8-10-15(18)4/h8-12,22H,6-7,13H2,1-5H3/t21-/m0/s1.
What are the key properties of ethyl 5-[[[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]amino]methyl]furan-2-carboxylate?
ethyl 5-[[[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]amino]methyl]furan-2-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]amino]methyl]furan-2-carboxylate is sourced from PubChem (CID 7291012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).