2-[[1,3,3-trimethyl-5-(1-prop-2-enoyloxypropan-2-yloxyamino)cyclohexyl]methylcarbamoyloxy]propyl prop-2-enoate

C23H38N2O7 — CID 122597542

IUPAC2-[[1,3,3-trimethyl-5-(1-prop-2-enoyloxypropan-2-yloxyamino)cyclohexyl]methylcarbamoyloxy]propyl prop-2-enoate
SMILESC=CC(=O)OCC(C)ONC1CC(C)(C)CC(C)(CNC(=O)OC(C)COC(=O)C=C)C1
InChIInChI=1S/C23H38N2O7/c1-8-19(26)29-12-16(3)31-21(28)24-15-23(7)11-18(10-22(5,6)14-23)25-32-17(4)13-30-20(27)9-2/h8-9,16-18,25H,1-2,10-15H2,3-7H3,(H,24,28)
InChIKeyUTBAYXXUYHQVKU-UHFFFAOYSA-N
MW454.56 g/mol
LogP3.05
Rot. Bonds12

About 2-[[1,3,3-trimethyl-5-(1-prop-2-enoyloxypropan-2-yloxyamino)cyclohexyl]methylcarbamoyloxy]propyl prop-2-enoate

2-[[1,3,3-trimethyl-5-(1-prop-2-enoyloxypropan-2-yloxyamino)cyclohexyl]methylcarbamoyloxy]propyl prop-2-enoate (PubChem CID 122597542) has the molecular formula C23H38N2O7 and a molecular weight of 454.56 g/mol. Its IUPAC name is 2-[[1,3,3-trimethyl-5-(1-prop-2-enoyloxypropan-2-yloxyamino)cyclohexyl]methylcarbamoyloxy]propyl prop-2-enoate.

Molecular Properties

Compound Name2-[[1,3,3-trimethyl-5-(1-prop-2-enoyloxypropan-2-yloxyamino)cyclohexyl]methylcarbamoyloxy]propyl prop-2-enoate
PubChem CID122597542
Molecular FormulaC23H38N2O7
Molecular Weight454.56 g/mol
Exact Mass454.27
IUPAC Name2-[[1,3,3-trimethyl-5-(1-prop-2-enoyloxypropan-2-yloxyamino)cyclohexyl]methylcarbamoyloxy]propyl prop-2-enoate
SMILESC=CC(=O)OCC(C)ONC1CC(C)(C)CC(C)(CNC(=O)OC(C)COC(=O)C=C)C1
InChIInChI=1S/C23H38N2O7/c1-8-19(26)29-12-16(3)31-21(28)24-15-23(7)11-18(10-22(5,6)14-23)25-32-17(4)13-30-20(27)9-2/h8-9,16-18,25H,1-2,10-15H2,3-7H3,(H,24,28)
InChIKeyUTBAYXXUYHQVKU-UHFFFAOYSA-N
XLogP3.05
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[[2-[[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate
CID 90148329
2-[[3,3,5-trimethyl-5-[[2-[2-[[3,3,5-trimethyl-5-[1-(2-prop-2-enoyloxyethoxycarbonylamino)ethyl]cyclohexyl]carbamoyloxy]propoxy]propoxycarbonylamino]methyl]cyclohexyl]carbamoyloxy]ethyl prop-2-enoate
CID 162070938
2-[(5-formamido-1,3,3-trimethylcyclohexyl)methylcarbamoyloxy]ethyl prop-2-enoate
CID 156874790
2-[[5-[2-[[3-[(1-benzoyloxypropan-2-yloxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl benzoate
CID 118585490
[3-prop-2-enoyloxy-2-[[3,3,5-trimethyl-5-[(oxiran-2-ylmethoxycarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl] 2-methylprop-2-enoate
CID 89121031
2-[[1,3,3-trimethyl-5-[2-(2-oxopropoxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate
CID 59089595
[2,2-bis(prop-2-enoyloxymethyl)-3-[[3,3,5-trimethyl-5-[[[4-[[1,3,3-trimethyl-5-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methoxycarbonylamino]methyl]cyclohexyl]carbamoyloxy]propyl] prop-2-enoate
CID 89457720
2-methoxyethyl N-[[5-(butan-2-yloxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate
CID 130346361
[4-oxo-5-[3,3,5-trimethyl-5-[(methylcarbamoylamino)methyl]cyclohexyl]pentyl] prop-2-enoate
CID 147175353
methane;2-prop-2-enoyloxypropyl prop-2-enoate
CID 161351901
2-[[1,3,3-trimethyl-5-[[1-[2-[[3,3,5-trimethyl-5-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propoxy]propan-2-yloxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
CID 58480173
2-[[3-methyl-3-[[[2-methyl-2-[4-[1-oxo-1-[[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methylamino]propan-2-yl]oxybutoxy]propanoyl]amino]methyl]cyclohexyl]carbamoyloxy]ethyl prop-2-enoate
CID 166892199

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3,3-trimethyl-5-(1-prop-2-enoyloxypropan-2-yloxyamino)cyclohexyl]methylcarbamoyloxy]propyl prop-2-enoate?
The IUPAC name of 2-[[1,3,3-trimethyl-5-(1-prop-2-enoyloxypropan-2-yloxyamino)cyclohexyl]methylcarbamoyloxy]propyl prop-2-enoate (CID 122597542) is 2-[[1,3,3-trimethyl-5-(1-prop-2-enoyloxypropan-2-yloxyamino)cyclohexyl]methylcarbamoyloxy]propyl prop-2-enoate.
What is the SMILES notation for 2-[[1,3,3-trimethyl-5-(1-prop-2-enoyloxypropan-2-yloxyamino)cyclohexyl]methylcarbamoyloxy]propyl prop-2-enoate?
The canonical SMILES for 2-[[1,3,3-trimethyl-5-(1-prop-2-enoyloxypropan-2-yloxyamino)cyclohexyl]methylcarbamoyloxy]propyl prop-2-enoate is C=CC(=O)OCC(C)ONC1CC(C)(C)CC(C)(CNC(=O)OC(C)COC(=O)C=C)C1.
What is the InChIKey of 2-[[1,3,3-trimethyl-5-(1-prop-2-enoyloxypropan-2-yloxyamino)cyclohexyl]methylcarbamoyloxy]propyl prop-2-enoate?
The InChIKey is UTBAYXXUYHQVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O7/c1-8-19(26)29-12-16(3)31-21(28)24-15-23(7)11-18(10-22(5,6)14-23)25-32-17(4)13-30-20(27)9-2/h8-9,16-18,25H,1-2,10-15H2,3-7H3,(H,24,28).
What are the key properties of 2-[[1,3,3-trimethyl-5-(1-prop-2-enoyloxypropan-2-yloxyamino)cyclohexyl]methylcarbamoyloxy]propyl prop-2-enoate?
2-[[1,3,3-trimethyl-5-(1-prop-2-enoyloxypropan-2-yloxyamino)cyclohexyl]methylcarbamoyloxy]propyl prop-2-enoate has a molecular weight of 454.56 g/mol, XLogP of 3.05, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3,3-trimethyl-5-(1-prop-2-enoyloxypropan-2-yloxyamino)cyclohexyl]methylcarbamoyloxy]propyl prop-2-enoate is sourced from PubChem (CID 122597542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).