methyl 1-[hydroxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate

C19H27NO4 — CID 12027120

IUPACmethyl 1-[hydroxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N(O)C(=O)Cc2c(C)cc(C)cc2C)CCCCC1
InChIInChI=1S/C19H27NO4/c1-13-10-14(2)16(15(3)11-13)12-17(21)20(23)19(18(22)24-4)8-6-5-7-9-19/h10-11,23H,5-9,12H2,1-4H3
InChIKeyFXWSXXSQAYSPAZ-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.25
Rot. Bonds4

About methyl 1-[hydroxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate

methyl 1-[hydroxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate (PubChem CID 12027120) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is methyl 1-[hydroxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[hydroxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate
PubChem CID12027120
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Namemethyl 1-[hydroxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N(O)C(=O)Cc2c(C)cc(C)cc2C)CCCCC1
InChIInChI=1S/C19H27NO4/c1-13-10-14(2)16(15(3)11-13)12-17(21)20(23)19(18(22)24-4)8-6-5-7-9-19/h10-11,23H,5-9,12H2,1-4H3
InChIKeyFXWSXXSQAYSPAZ-UHFFFAOYSA-N
XLogP3.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[hydroxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[hydroxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate (CID 12027120) is methyl 1-[hydroxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[hydroxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[hydroxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate is COC(=O)C1(N(O)C(=O)Cc2c(C)cc(C)cc2C)CCCCC1.
What is the InChIKey of methyl 1-[hydroxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate?
The InChIKey is FXWSXXSQAYSPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-13-10-14(2)16(15(3)11-13)12-17(21)20(23)19(18(22)24-4)8-6-5-7-9-19/h10-11,23H,5-9,12H2,1-4H3.
What are the key properties of methyl 1-[hydroxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate?
methyl 1-[hydroxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[hydroxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 12027120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).