2-[(5-formamido-1,3,3-trimethylcyclohexyl)methylcarbamoyloxy]ethyl prop-2-enoate

C17H28N2O5 — CID 156874790

IUPAC2-[(5-formamido-1,3,3-trimethylcyclohexyl)methylcarbamoyloxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOC(=O)NCC1(C)CC(NC=O)CC(C)(C)C1
InChIInChI=1S/C17H28N2O5/c1-5-14(21)23-6-7-24-15(22)18-11-17(4)9-13(19-12-20)8-16(2,3)10-17/h5,12-13H,1,6-11H2,2-4H3,(H,18,22)(H,19,20)
InChIKeyGSWOUPRTKKVNFW-UHFFFAOYSA-N
MW340.42 g/mol
LogP1.77
Rot. Bonds8

About 2-[(5-formamido-1,3,3-trimethylcyclohexyl)methylcarbamoyloxy]ethyl prop-2-enoate

2-[(5-formamido-1,3,3-trimethylcyclohexyl)methylcarbamoyloxy]ethyl prop-2-enoate (PubChem CID 156874790) has the molecular formula C17H28N2O5 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-[(5-formamido-1,3,3-trimethylcyclohexyl)methylcarbamoyloxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[(5-formamido-1,3,3-trimethylcyclohexyl)methylcarbamoyloxy]ethyl prop-2-enoate
PubChem CID156874790
Molecular FormulaC17H28N2O5
Molecular Weight340.42 g/mol
Exact Mass340.20
IUPAC Name2-[(5-formamido-1,3,3-trimethylcyclohexyl)methylcarbamoyloxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOC(=O)NCC1(C)CC(NC=O)CC(C)(C)C1
InChIInChI=1S/C17H28N2O5/c1-5-14(21)23-6-7-24-15(22)18-11-17(4)9-13(19-12-20)8-16(2,3)10-17/h5,12-13H,1,6-11H2,2-4H3,(H,18,22)(H,19,20)
InChIKeyGSWOUPRTKKVNFW-UHFFFAOYSA-N
XLogP1.77
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate
CID 164583847
4-[2-[3,3,5-trimethyl-5-[[4-(2-methylprop-2-enoyloxy)butoxycarbonylamino]methyl]cyclohexyl]acetyl]oxybutyl 2-methylprop-2-enoate;2-[2-[2-[3,3,5-trimethyl-5-[[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxyethoxy]ethyl 2-methylprop-2-enoate;4-[2-[3,3,5-trimethyl-5-[(4-prop-2-enoyloxybutoxycarbonylamino)methyl]cyclohexyl]acetyl]oxybutyl prop-2-enoate;2-[2-[2-[3,3,5-trimethyl-5-[[2-(2-prop-2-enoyloxyethoxy)ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxyethoxy]ethyl prop-2-enoate
CID 160658782
3-[[3,3,5-trimethyl-5-[(3-trimethylsilylpropylsulfanylcarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl prop-2-enoate
CID 58592229
2-hydroxyethyl N-[3-[(2-hydroxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 122370708
[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-[[1,3,3-trimethyl-5-(1-prop-2-enoyloxypropan-2-yloxyamino)cyclohexyl]methylcarbamoyloxy]propyl prop-2-enoate
CID 122597542
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
1-O'-[2-[[5-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl] 1-O-ethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 134240411
2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 67181830
[4-oxo-5-[3,3,5-trimethyl-5-[(methylcarbamoylamino)methyl]cyclohexyl]pentyl] prop-2-enoate
CID 147175353
2-[[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 122658963

Frequently Asked Questions

What is the IUPAC name of 2-[(5-formamido-1,3,3-trimethylcyclohexyl)methylcarbamoyloxy]ethyl prop-2-enoate?
The IUPAC name of 2-[(5-formamido-1,3,3-trimethylcyclohexyl)methylcarbamoyloxy]ethyl prop-2-enoate (CID 156874790) is 2-[(5-formamido-1,3,3-trimethylcyclohexyl)methylcarbamoyloxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[(5-formamido-1,3,3-trimethylcyclohexyl)methylcarbamoyloxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[(5-formamido-1,3,3-trimethylcyclohexyl)methylcarbamoyloxy]ethyl prop-2-enoate is C=CC(=O)OCCOC(=O)NCC1(C)CC(NC=O)CC(C)(C)C1.
What is the InChIKey of 2-[(5-formamido-1,3,3-trimethylcyclohexyl)methylcarbamoyloxy]ethyl prop-2-enoate?
The InChIKey is GSWOUPRTKKVNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O5/c1-5-14(21)23-6-7-24-15(22)18-11-17(4)9-13(19-12-20)8-16(2,3)10-17/h5,12-13H,1,6-11H2,2-4H3,(H,18,22)(H,19,20).
What are the key properties of 2-[(5-formamido-1,3,3-trimethylcyclohexyl)methylcarbamoyloxy]ethyl prop-2-enoate?
2-[(5-formamido-1,3,3-trimethylcyclohexyl)methylcarbamoyloxy]ethyl prop-2-enoate has a molecular weight of 340.42 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-formamido-1,3,3-trimethylcyclohexyl)methylcarbamoyloxy]ethyl prop-2-enoate is sourced from PubChem (CID 156874790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).