[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate

C19H27NO6 — CID 7394922

IUPAC[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)cc1OC
InChIInChI=1S/C19H27NO6/c1-12-7-5-6-8-14(12)20-18(21)11-26-19(22)13-9-16(24-3)17(25-4)10-15(13)23-2/h9-10,12,14H,5-8,11H2,1-4H3,(H,20,21)/t12-,14-/m0/s1
InChIKeyGQPJQKPSQKBPDQ-JSGCOSHPSA-N
MW365.43 g/mol
LogP2.56
Rot. Bonds7

About [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate (PubChem CID 7394922) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
PubChem CID7394922
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)cc1OC
InChIInChI=1S/C19H27NO6/c1-12-7-5-6-8-14(12)20-18(21)11-26-19(22)13-9-16(24-3)17(25-4)10-15(13)23-2/h9-10,12,14H,5-8,11H2,1-4H3,(H,20,21)/t12-,14-/m0/s1
InChIKeyGQPJQKPSQKBPDQ-JSGCOSHPSA-N
XLogP2.56
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate with MolForge

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Related Compounds

[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 11901457
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 5149215
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 8663718
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2431386
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7925541
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991607
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648517
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 41070613
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate
CID 31156329
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 42966109
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194526
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 3939967

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate?
The IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate (CID 7394922) is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate?
The canonical SMILES for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate is COc1cc(OC)c(C(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)cc1OC.
What is the InChIKey of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate?
The InChIKey is GQPJQKPSQKBPDQ-JSGCOSHPSA-N. The full InChI is InChI=1S/C19H27NO6/c1-12-7-5-6-8-14(12)20-18(21)11-26-19(22)13-9-16(24-3)17(25-4)10-15(13)23-2/h9-10,12,14H,5-8,11H2,1-4H3,(H,20,21)/t12-,14-/m0/s1.
What are the key properties of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate?
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate has a molecular weight of 365.43 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate is sourced from PubChem (CID 7394922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).