(4-aminooxycarbonylcyclohexyl) 4-(4-carbamoyloxycyclohexanecarbonyl)oxybenzoate

C22H28N2O8 — CID 163769646

IUPAC(4-aminooxycarbonylcyclohexyl) 4-(4-carbamoyloxycyclohexanecarbonyl)oxybenzoate
SMILESNOC(=O)C1CCC(OC(=O)c2ccc(OC(=O)C3CCC(OC(N)=O)CC3)cc2)CC1
InChIInChI=1S/C22H28N2O8/c23-22(28)31-18-11-3-14(4-12-18)20(26)29-16-7-1-13(2-8-16)19(25)30-17-9-5-15(6-10-17)21(27)32-24/h1-2,7-8,14-15,17-18H,3-6,9-12,24H2,(H2,23,28)
InChIKeyMFHWGXRPJODRSP-UHFFFAOYSA-N
MW448.47 g/mol
LogP2.38
Rot. Bonds6

About (4-aminooxycarbonylcyclohexyl) 4-(4-carbamoyloxycyclohexanecarbonyl)oxybenzoate

(4-aminooxycarbonylcyclohexyl) 4-(4-carbamoyloxycyclohexanecarbonyl)oxybenzoate (PubChem CID 163769646) has the molecular formula C22H28N2O8 and a molecular weight of 448.47 g/mol. Its IUPAC name is (4-aminooxycarbonylcyclohexyl) 4-(4-carbamoyloxycyclohexanecarbonyl)oxybenzoate.

Molecular Properties

Compound Name(4-aminooxycarbonylcyclohexyl) 4-(4-carbamoyloxycyclohexanecarbonyl)oxybenzoate
PubChem CID163769646
Molecular FormulaC22H28N2O8
Molecular Weight448.47 g/mol
Exact Mass448.18
IUPAC Name(4-aminooxycarbonylcyclohexyl) 4-(4-carbamoyloxycyclohexanecarbonyl)oxybenzoate
SMILESNOC(=O)C1CCC(OC(=O)c2ccc(OC(=O)C3CCC(OC(N)=O)CC3)cc2)CC1
InChIInChI=1S/C22H28N2O8/c23-22(28)31-18-11-3-14(4-12-18)20(26)29-16-7-1-13(2-8-16)19(25)30-17-9-5-15(6-10-17)21(27)32-24/h1-2,7-8,14-15,17-18H,3-6,9-12,24H2,(H2,23,28)
InChIKeyMFHWGXRPJODRSP-UHFFFAOYSA-N
XLogP2.38
TPSA157.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-phenylphenoxy)carbonylcyclohexyl] 4-phenylbenzoate
CID 20724277
[4-(4-propylphenoxy)carbonylcyclohexyl] 4-propylbenzoate
CID 21053167
[4-[4-(4-methoxycyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate
CID 163885438
[4-[4-(6-prop-2-enoxyhexoxy)phenoxy]carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145403600
methyl 4-[4-(4-methoxybenzoyl)oxycyclohexanecarbonyl]oxy-2-methylbenzoate
CID 142394288
4-(4-methoxycarbonyloxybenzoyl)oxycyclohexane-1-carboxylic acid
CID 131982155
4-[4-(4-methoxyphenoxy)carbonylbenzoyl]oxycyclohexane-1-carboxylic acid
CID 131982159
[4-(4-hexylphenoxy)carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexyl)benzoate
CID 118528796
4-[4-[4-(2-prop-2-enoyloxyacetyl)oxycyclohexanecarbonyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid;4-[4-[4-(2-prop-2-enoyloxyacetyl)oxycyclohexyl]oxycarbonylbenzoyl]oxycyclohexane-1-carboxylic acid;4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid;4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexyl]oxycarbonylbenzoyl]oxycyclohexane-1-carboxylic acid;4-[4-[4-(prop-2-enoyloxymethoxycarbonyloxy)cyclohexanecarbonyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid;4-[4-[4-(prop-2-enoyloxymethoxycarbonyloxy)cyclohexyl]oxycarbonylbenzoyl]oxycyclohexane-1-carboxylic acid
CID 159888548
4-[4-[4-(propanoyloxymethoxycarbonyl)benzoyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid;4-[4-[4-(propanoyloxymethoxycarbonyloxy)benzoyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid;4-[4-[4-(propanoyloxymethoxycarbonyloxy)phenoxy]carbonylbenzoyl]oxycyclohexane-1-carboxylic acid;4-[4-[4-(propanoyloxymethoxycarbonyl)phenoxy]carbonylbenzoyl]oxycyclohexane-1-carboxylic acid;bis(4-[4-[4-(propanoyloxymethoxy)phenoxy]carbonylcyclohexyl]oxycarbonylcyclohexane-1-carboxylic acid)
CID 157357757
(4-acetylphenyl) cyclobutanecarboxylate
CID 10536787
bis(4-aminocyclohexyl) benzene-1,4-dicarboxylate;propane
CID 70377044

Frequently Asked Questions

What is the IUPAC name of (4-aminooxycarbonylcyclohexyl) 4-(4-carbamoyloxycyclohexanecarbonyl)oxybenzoate?
The IUPAC name of (4-aminooxycarbonylcyclohexyl) 4-(4-carbamoyloxycyclohexanecarbonyl)oxybenzoate (CID 163769646) is (4-aminooxycarbonylcyclohexyl) 4-(4-carbamoyloxycyclohexanecarbonyl)oxybenzoate.
What is the SMILES notation for (4-aminooxycarbonylcyclohexyl) 4-(4-carbamoyloxycyclohexanecarbonyl)oxybenzoate?
The canonical SMILES for (4-aminooxycarbonylcyclohexyl) 4-(4-carbamoyloxycyclohexanecarbonyl)oxybenzoate is NOC(=O)C1CCC(OC(=O)c2ccc(OC(=O)C3CCC(OC(N)=O)CC3)cc2)CC1.
What is the InChIKey of (4-aminooxycarbonylcyclohexyl) 4-(4-carbamoyloxycyclohexanecarbonyl)oxybenzoate?
The InChIKey is MFHWGXRPJODRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O8/c23-22(28)31-18-11-3-14(4-12-18)20(26)29-16-7-1-13(2-8-16)19(25)30-17-9-5-15(6-10-17)21(27)32-24/h1-2,7-8,14-15,17-18H,3-6,9-12,24H2,(H2,23,28).
What are the key properties of (4-aminooxycarbonylcyclohexyl) 4-(4-carbamoyloxycyclohexanecarbonyl)oxybenzoate?
(4-aminooxycarbonylcyclohexyl) 4-(4-carbamoyloxycyclohexanecarbonyl)oxybenzoate has a molecular weight of 448.47 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminooxycarbonylcyclohexyl) 4-(4-carbamoyloxycyclohexanecarbonyl)oxybenzoate is sourced from PubChem (CID 163769646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).