methyl 4-methyl-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxybenzoate

C21H31NO5 — CID 68981339

IUPACmethyl 4-methyl-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxybenzoate
SMILESCOC(=O)c1ccc(C)cc1OC1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H31NO5/c1-14-7-12-17(19(23)25-6)18(13-14)26-16-10-8-15(9-11-16)22(5)20(24)27-21(2,3)4/h7,12-13,15-16H,8-11H2,1-6H3
InChIKeyHWLNOZKIJRLDON-UHFFFAOYSA-N
MW377.48 g/mol
LogP4.34
Rot. Bonds4

About methyl 4-methyl-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxybenzoate

methyl 4-methyl-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxybenzoate (PubChem CID 68981339) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is methyl 4-methyl-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxybenzoate
PubChem CID68981339
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Namemethyl 4-methyl-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxybenzoate
SMILESCOC(=O)c1ccc(C)cc1OC1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H31NO5/c1-14-7-12-17(19(23)25-6)18(13-14)26-16-10-8-15(9-11-16)22(5)20(24)27-21(2,3)4/h7,12-13,15-16H,8-11H2,1-6H3
InChIKeyHWLNOZKIJRLDON-UHFFFAOYSA-N
XLogP4.34
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxybenzoate?
The IUPAC name of methyl 4-methyl-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxybenzoate (CID 68981339) is methyl 4-methyl-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxybenzoate.
What is the SMILES notation for methyl 4-methyl-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxybenzoate?
The canonical SMILES for methyl 4-methyl-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxybenzoate is COC(=O)c1ccc(C)cc1OC1CCC(N(C)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of methyl 4-methyl-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxybenzoate?
The InChIKey is HWLNOZKIJRLDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5/c1-14-7-12-17(19(23)25-6)18(13-14)26-16-10-8-15(9-11-16)22(5)20(24)27-21(2,3)4/h7,12-13,15-16H,8-11H2,1-6H3.
What are the key properties of methyl 4-methyl-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxybenzoate?
methyl 4-methyl-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxybenzoate has a molecular weight of 377.48 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxybenzoate is sourced from PubChem (CID 68981339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).