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

C20H29NO5 — CID 134879041

IUPACmethyl 1-[hydroxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]-4-methoxycyclohexane-1-carboxylate
SMILESCOC(=O)C1(N(O)C(=O)Cc2c(C)cc(C)cc2C)CCC(OC)CC1
InChIInChI=1S/C20H29NO5/c1-13-10-14(2)17(15(3)11-13)12-18(22)21(24)20(19(23)26-5)8-6-16(25-4)7-9-20/h10-11,16,24H,6-9,12H2,1-5H3
InChIKeyCOIXWTOAASJLBJ-UHFFFAOYSA-N
MW363.45 g/mol
LogP2.87
Rot. Bonds5

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

methyl 1-[hydroxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]-4-methoxycyclohexane-1-carboxylate (PubChem CID 134879041) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is methyl 1-[hydroxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]-4-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[hydroxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]-4-methoxycyclohexane-1-carboxylate
PubChem CID134879041
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Namemethyl 1-[hydroxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]-4-methoxycyclohexane-1-carboxylate
SMILESCOC(=O)C1(N(O)C(=O)Cc2c(C)cc(C)cc2C)CCC(OC)CC1
InChIInChI=1S/C20H29NO5/c1-13-10-14(2)17(15(3)11-13)12-18(22)21(24)20(19(23)26-5)8-6-16(25-4)7-9-20/h10-11,16,24H,6-9,12H2,1-5H3
InChIKeyCOIXWTOAASJLBJ-UHFFFAOYSA-N
XLogP2.87
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-4-methoxycyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[hydroxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]-4-methoxycyclohexane-1-carboxylate (CID 134879041) is methyl 1-[hydroxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]-4-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[hydroxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]-4-methoxycyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[hydroxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]-4-methoxycyclohexane-1-carboxylate is COC(=O)C1(N(O)C(=O)Cc2c(C)cc(C)cc2C)CCC(OC)CC1.
What is the InChIKey of methyl 1-[hydroxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]-4-methoxycyclohexane-1-carboxylate?
The InChIKey is COIXWTOAASJLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5/c1-13-10-14(2)17(15(3)11-13)12-18(22)21(24)20(19(23)26-5)8-6-16(25-4)7-9-20/h10-11,16,24H,6-9,12H2,1-5H3.
What are the key properties of methyl 1-[hydroxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]-4-methoxycyclohexane-1-carboxylate?
methyl 1-[hydroxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]-4-methoxycyclohexane-1-carboxylate has a molecular weight of 363.45 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[hydroxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]-4-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 134879041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).