methyl 4-[[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]methyl]benzoate

C22H31NO5 — CID 4605583

IUPACmethyl 4-[[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)COC(=O)C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C22H31NO5/c1-22(2,3)18-11-9-17(10-12-18)21(26)28-14-19(24)23-13-15-5-7-16(8-6-15)20(25)27-4/h5-8,17-18H,9-14H2,1-4H3,(H,23,24)
InChIKeyBIHQCJAAORZWQH-UHFFFAOYSA-N
MW389.49 g/mol
LogP3.49
Rot. Bonds6

About methyl 4-[[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]methyl]benzoate

methyl 4-[[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]methyl]benzoate (PubChem CID 4605583) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is methyl 4-[[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]methyl]benzoate
PubChem CID4605583
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Namemethyl 4-[[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)COC(=O)C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C22H31NO5/c1-22(2,3)18-11-9-17(10-12-18)21(26)28-14-19(24)23-13-15-5-7-16(8-6-15)20(25)27-4/h5-8,17-18H,9-14H2,1-4H3,(H,23,24)
InChIKeyBIHQCJAAORZWQH-UHFFFAOYSA-N
XLogP3.49
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]methyl]benzoate (CID 4605583) is methyl 4-[[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)COC(=O)C2CCC(C(C)(C)C)CC2)cc1.
What is the InChIKey of methyl 4-[[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]methyl]benzoate?
The InChIKey is BIHQCJAAORZWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO5/c1-22(2,3)18-11-9-17(10-12-18)21(26)28-14-19(24)23-13-15-5-7-16(8-6-15)20(25)27-4/h5-8,17-18H,9-14H2,1-4H3,(H,23,24).
What are the key properties of methyl 4-[[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]methyl]benzoate?
methyl 4-[[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]methyl]benzoate has a molecular weight of 389.49 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]methyl]benzoate is sourced from PubChem (CID 4605583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).