[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxybenzoate

C18H25NO4 — CID 2441435

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)N[C@@H]2CCCC[C@@H]2C)cc1
InChIInChI=1S/C18H25NO4/c1-3-22-15-10-8-14(9-11-15)18(21)23-12-17(20)19-16-7-5-4-6-13(16)2/h8-11,13,16H,3-7,12H2,1-2H3,(H,19,20)/t13-,16+/m0/s1
InChIKeyJUQXNRIBSPAGKJ-XJKSGUPXSA-N
MW319.40 g/mol
LogP2.94
Rot. Bonds6

About [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxybenzoate

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxybenzoate (PubChem CID 2441435) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxybenzoate
PubChem CID2441435
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)N[C@@H]2CCCC[C@@H]2C)cc1
InChIInChI=1S/C18H25NO4/c1-3-22-15-10-8-14(9-11-15)18(21)23-12-17(20)19-16-7-5-4-6-13(16)2/h8-11,13,16H,3-7,12H2,1-2H3,(H,19,20)/t13-,16+/m0/s1
InChIKeyJUQXNRIBSPAGKJ-XJKSGUPXSA-N
XLogP2.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxybenzoate with MolForge

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Related Compounds

[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 2603433
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627211
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2551173
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 4779643
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
CID 7373637
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7567214
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133536
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7505899
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2457673
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670542
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712143

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxybenzoate?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxybenzoate (CID 2441435) is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxybenzoate.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxybenzoate?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)OCC(=O)N[C@@H]2CCCC[C@@H]2C)cc1.
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxybenzoate?
The InChIKey is JUQXNRIBSPAGKJ-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H25NO4/c1-3-22-15-10-8-14(9-11-15)18(21)23-12-17(20)19-16-7-5-4-6-13(16)2/h8-11,13,16H,3-7,12H2,1-2H3,(H,19,20)/t13-,16+/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxybenzoate?
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxybenzoate has a molecular weight of 319.40 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxybenzoate is sourced from PubChem (CID 2441435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).