ethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate

C22H25N3O3 — CID 138592434

IUPACethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate
SMILESCCOC(=O)C[C@@H](c1ccc2c(c1)C(O)CC2)c1ccc2c(nnn2C)c1C
InChIInChI=1S/C22H25N3O3/c1-4-28-21(27)12-17(15-6-5-14-7-10-20(26)18(14)11-15)16-8-9-19-22(13(16)2)23-24-25(19)3/h5-6,8-9,11,17,20,26H,4,7,10,12H2,1-3H3/t17-,20?/m0/s1
InChIKeyZDUAFPXKUQQESP-DIMJTDRSSA-N
MW379.46 g/mol
LogP3.34
Rot. Bonds5

About ethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate

ethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate (PubChem CID 138592434) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is ethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate
PubChem CID138592434
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Nameethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate
SMILESCCOC(=O)C[C@@H](c1ccc2c(c1)C(O)CC2)c1ccc2c(nnn2C)c1C
InChIInChI=1S/C22H25N3O3/c1-4-28-21(27)12-17(15-6-5-14-7-10-20(26)18(14)11-15)16-8-9-19-22(13(16)2)23-24-25(19)3/h5-6,8-9,11,17,20,26H,4,7,10,12H2,1-3H3/t17-,20?/m0/s1
InChIKeyZDUAFPXKUQQESP-DIMJTDRSSA-N
XLogP3.34
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[2-[2-(cyclohexylmethylamino)-2-oxoethyl]-3-hydroxy-2,3-dihydro-1H-inden-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
CID 138592381
ethyl 3-[3-[[cyclopentylsulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
CID 118170700
methyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate
CID 135163487
ethyl 3-[3-[(3,3-dihydroxy-4,5-dihydro-1H-3λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
CID 122653359
ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(1-methoxy-2-methylpropan-2-yl)oxymethyl-methylamino]methyl]-4-methylphenyl]propanoate
CID 135163306
3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoic acid
CID 135123451
ethyl 3-[7-(chloromethyl)-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
CID 169261419
ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-(7-formyl-1-benzothiophen-5-yl)propanoate
CID 169261572
ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[[(E)-ethylidene(phenyl)-λ4-sulfanyl]-methylamino]methyl]-4-methylphenyl]propanoate
CID 149086103
3-[3-(bromomethyl)-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid
CID 118170425
3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid;formic acid
CID 175695522
ethyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-2-methyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoate
CID 162366697

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate?
The IUPAC name of ethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate (CID 138592434) is ethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate.
What is the SMILES notation for ethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate?
The canonical SMILES for ethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate is CCOC(=O)C[C@@H](c1ccc2c(c1)C(O)CC2)c1ccc2c(nnn2C)c1C.
What is the InChIKey of ethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate?
The InChIKey is ZDUAFPXKUQQESP-DIMJTDRSSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-4-28-21(27)12-17(15-6-5-14-7-10-20(26)18(14)11-15)16-8-9-19-22(13(16)2)23-24-25(19)3/h5-6,8-9,11,17,20,26H,4,7,10,12H2,1-3H3/t17-,20?/m0/s1.
What are the key properties of ethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate?
ethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate has a molecular weight of 379.46 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate is sourced from PubChem (CID 138592434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).