[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate

C15H16N6O3 — CID 8953299

IUPAC[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
SMILESC[C@H](OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)N(C)CCC#N
InChIInChI=1S/C15H16N6O3/c1-11(14(22)20(2)9-3-8-16)24-15(23)12-4-6-13(7-5-12)21-10-17-18-19-21/h4-7,10-11H,3,9H2,1-2H3/t11-/m0/s1
InChIKeyKRQWEHAJFVCFKX-NSHDSACASA-N
MW328.33 g/mol
LogP0.58
Rot. Bonds6

About [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate

[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate (PubChem CID 8953299) has the molecular formula C15H16N6O3 and a molecular weight of 328.33 g/mol. Its IUPAC name is [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
PubChem CID8953299
Molecular FormulaC15H16N6O3
Molecular Weight328.33 g/mol
Exact Mass328.13
IUPAC Name[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
SMILESC[C@H](OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)N(C)CCC#N
InChIInChI=1S/C15H16N6O3/c1-11(14(22)20(2)9-3-8-16)24-15(23)12-4-6-13(7-5-12)21-10-17-18-19-21/h4-7,10-11H,3,9H2,1-2H3/t11-/m0/s1
InChIKeyKRQWEHAJFVCFKX-NSHDSACASA-N
XLogP0.58
TPSA114.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 46795458
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387313
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 8985498
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 7500751
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 9307971
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 8985144
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 8953274
[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 30388378
3-[methyl-[4-(tetrazol-1-yl)benzoyl]amino]propanoic acid
CID 60988731
[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 8953144
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8993122
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetate
CID 9385029

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
The IUPAC name of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate (CID 8953299) is [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate is C[C@H](OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)N(C)CCC#N.
What is the InChIKey of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
The InChIKey is KRQWEHAJFVCFKX-NSHDSACASA-N. The full InChI is InChI=1S/C15H16N6O3/c1-11(14(22)20(2)9-3-8-16)24-15(23)12-4-6-13(7-5-12)21-10-17-18-19-21/h4-7,10-11H,3,9H2,1-2H3/t11-/m0/s1.
What are the key properties of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate has a molecular weight of 328.33 g/mol, XLogP of 0.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 8953299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).