ethyl 2-[(2S)-butan-2-yl]oxy-5-[(1-methoxycyclohexanecarbonyl)amino]benzoate

C21H31NO5 — CID 100756258

IUPACethyl 2-[(2S)-butan-2-yl]oxy-5-[(1-methoxycyclohexanecarbonyl)amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)C2(OC)CCCCC2)ccc1O[C@@H](C)CC
InChIInChI=1S/C21H31NO5/c1-5-15(3)27-18-11-10-16(14-17(18)19(23)26-6-2)22-20(24)21(25-4)12-8-7-9-13-21/h10-11,14-15H,5-9,12-13H2,1-4H3,(H,22,24)/t15-/m0/s1
InChIKeyCGGLZOCSAFJGML-HNNXBMFYSA-N
MW377.48 g/mol
LogP4.33
Rot. Bonds8

About ethyl 2-[(2S)-butan-2-yl]oxy-5-[(1-methoxycyclohexanecarbonyl)amino]benzoate

ethyl 2-[(2S)-butan-2-yl]oxy-5-[(1-methoxycyclohexanecarbonyl)amino]benzoate (PubChem CID 100756258) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is ethyl 2-[(2S)-butan-2-yl]oxy-5-[(1-methoxycyclohexanecarbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(2S)-butan-2-yl]oxy-5-[(1-methoxycyclohexanecarbonyl)amino]benzoate
PubChem CID100756258
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Nameethyl 2-[(2S)-butan-2-yl]oxy-5-[(1-methoxycyclohexanecarbonyl)amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)C2(OC)CCCCC2)ccc1O[C@@H](C)CC
InChIInChI=1S/C21H31NO5/c1-5-15(3)27-18-11-10-16(14-17(18)19(23)26-6-2)22-20(24)21(25-4)12-8-7-9-13-21/h10-11,14-15H,5-9,12-13H2,1-4H3,(H,22,24)/t15-/m0/s1
InChIKeyCGGLZOCSAFJGML-HNNXBMFYSA-N
XLogP4.33
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(2S)-butan-2-yl]oxy-5-[(1-methoxycyclohexanecarbonyl)amino]benzoate with MolForge

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Related Compounds

ethyl 2-methoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate
CID 100756528
ethyl 5-[(1-ethoxycycloheptanecarbonyl)amino]-2-propan-2-yloxybenzoate
CID 100762130
methyl 2-butan-2-yloxy-5-[(1-propoxycyclopentanecarbonyl)amino]benzoate
CID 133205414
ethyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]benzoate
CID 100746593
ethyl 2-ethoxy-5-[(1-ethoxycyclohexanecarbonyl)amino]benzoate
CID 100761921
methyl 2-(difluoromethoxy)-5-[(1-methoxycyclopentanecarbonyl)amino]benzoate
CID 166300938
methyl 2-[(2S)-butan-2-yl]oxy-5-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]benzoate
CID 100720246
N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-methoxycyclohexane-1-carboxamide
CID 100704236
ethyl 2-butan-2-yloxy-5-[(4-phenyloxane-4-carbonyl)amino]benzoate
CID 133229622
methyl 2-butan-2-yloxy-5-[(1-phenylcyclopentanecarbonyl)amino]benzoate
CID 133246498
methyl 2-[(2R)-butan-2-yl]oxy-5-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]benzoate
CID 100747453
ethyl 5-[[1-(4-methylphenyl)cyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate
CID 100745624

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-butan-2-yl]oxy-5-[(1-methoxycyclohexanecarbonyl)amino]benzoate?
The IUPAC name of ethyl 2-[(2S)-butan-2-yl]oxy-5-[(1-methoxycyclohexanecarbonyl)amino]benzoate (CID 100756258) is ethyl 2-[(2S)-butan-2-yl]oxy-5-[(1-methoxycyclohexanecarbonyl)amino]benzoate.
What is the SMILES notation for ethyl 2-[(2S)-butan-2-yl]oxy-5-[(1-methoxycyclohexanecarbonyl)amino]benzoate?
The canonical SMILES for ethyl 2-[(2S)-butan-2-yl]oxy-5-[(1-methoxycyclohexanecarbonyl)amino]benzoate is CCOC(=O)c1cc(NC(=O)C2(OC)CCCCC2)ccc1O[C@@H](C)CC.
What is the InChIKey of ethyl 2-[(2S)-butan-2-yl]oxy-5-[(1-methoxycyclohexanecarbonyl)amino]benzoate?
The InChIKey is CGGLZOCSAFJGML-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H31NO5/c1-5-15(3)27-18-11-10-16(14-17(18)19(23)26-6-2)22-20(24)21(25-4)12-8-7-9-13-21/h10-11,14-15H,5-9,12-13H2,1-4H3,(H,22,24)/t15-/m0/s1.
What are the key properties of ethyl 2-[(2S)-butan-2-yl]oxy-5-[(1-methoxycyclohexanecarbonyl)amino]benzoate?
ethyl 2-[(2S)-butan-2-yl]oxy-5-[(1-methoxycyclohexanecarbonyl)amino]benzoate has a molecular weight of 377.48 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-butan-2-yl]oxy-5-[(1-methoxycyclohexanecarbonyl)amino]benzoate is sourced from PubChem (CID 100756258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).