4-[[3-[(2-acetyloxyethoxycarbonylamino)methyl]cyclohexyl]methylcarbamoyloxy]butyl prop-2-enoate

C21H34N2O8 — CID 134238587

IUPAC4-[[3-[(2-acetyloxyethoxycarbonylamino)methyl]cyclohexyl]methylcarbamoyloxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOC(=O)NCC1CCCC(CNC(=O)OCCOC(C)=O)C1
InChIInChI=1S/C21H34N2O8/c1-3-19(25)29-9-4-5-10-30-20(26)22-14-17-7-6-8-18(13-17)15-23-21(27)31-12-11-28-16(2)24/h3,17-18H,1,4-15H2,2H3,(H,22,26)(H,23,27)
InChIKeySTLRYKPMNYKAFL-UHFFFAOYSA-N
MW442.51 g/mol
LogP2.32
Rot. Bonds13

About 4-[[3-[(2-acetyloxyethoxycarbonylamino)methyl]cyclohexyl]methylcarbamoyloxy]butyl prop-2-enoate

4-[[3-[(2-acetyloxyethoxycarbonylamino)methyl]cyclohexyl]methylcarbamoyloxy]butyl prop-2-enoate (PubChem CID 134238587) has the molecular formula C21H34N2O8 and a molecular weight of 442.51 g/mol. Its IUPAC name is 4-[[3-[(2-acetyloxyethoxycarbonylamino)methyl]cyclohexyl]methylcarbamoyloxy]butyl prop-2-enoate.

Molecular Properties

Compound Name4-[[3-[(2-acetyloxyethoxycarbonylamino)methyl]cyclohexyl]methylcarbamoyloxy]butyl prop-2-enoate
PubChem CID134238587
Molecular FormulaC21H34N2O8
Molecular Weight442.51 g/mol
Exact Mass442.23
IUPAC Name4-[[3-[(2-acetyloxyethoxycarbonylamino)methyl]cyclohexyl]methylcarbamoyloxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOC(=O)NCC1CCCC(CNC(=O)OCCOC(C)=O)C1
InChIInChI=1S/C21H34N2O8/c1-3-19(25)29-9-4-5-10-30-20(26)22-14-17-7-6-8-18(13-17)15-23-21(27)31-12-11-28-16(2)24/h3,17-18H,1,4-15H2,2H3,(H,22,26)(H,23,27)
InChIKeySTLRYKPMNYKAFL-UHFFFAOYSA-N
XLogP2.32
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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

3-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate
CID 67679308
2-(8-bicyclo[3.2.1]octanylmethylcarbamoyloxy)ethyl prop-2-enoate
CID 139363624
4-[[2-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]-7-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]butyl prop-2-enoate
CID 129294107
4-[[7-[(4-prop-2-enoyloxybutoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]butyl prop-2-enoate
CID 129276706
1-O-(4-acetyloxybutyl) 2-O-(4-prop-2-enoyloxybutyl) oxalate
CID 123616376
10-[[3-(aminomethyl)cyclohexyl]methylcarbamoyloxy]decanoic acid
CID 118370007
2-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;[3-phenoxy-2-[[3-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propyl] prop-2-enoate;bis(2-[[3-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl prop-2-enoate);2-[[3-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;2-[[3-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]methylcarbamoyloxy]ethyl prop-2-enoate
CID 157166319
2-[3-(2-prop-2-enoyloxyethoxycarbonylamino)propylcarbamoyloxy]ethyl prop-2-enoate
CID 87915817
2-(cyclohexylmethylcarbamoylamino)ethyl prop-2-enoate
CID 146561836
6-(5-cyclohexylpentylamino)hexyl prop-2-enoate
CID 70560531
2-(octoxycarbonylamino)ethyl prop-2-enoate
CID 101151020
2-(methylamino)ethyl N-[[3-[[2-(tert-butylamino)ethoxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 118910888

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2-acetyloxyethoxycarbonylamino)methyl]cyclohexyl]methylcarbamoyloxy]butyl prop-2-enoate?
The IUPAC name of 4-[[3-[(2-acetyloxyethoxycarbonylamino)methyl]cyclohexyl]methylcarbamoyloxy]butyl prop-2-enoate (CID 134238587) is 4-[[3-[(2-acetyloxyethoxycarbonylamino)methyl]cyclohexyl]methylcarbamoyloxy]butyl prop-2-enoate.
What is the SMILES notation for 4-[[3-[(2-acetyloxyethoxycarbonylamino)methyl]cyclohexyl]methylcarbamoyloxy]butyl prop-2-enoate?
The canonical SMILES for 4-[[3-[(2-acetyloxyethoxycarbonylamino)methyl]cyclohexyl]methylcarbamoyloxy]butyl prop-2-enoate is C=CC(=O)OCCCCOC(=O)NCC1CCCC(CNC(=O)OCCOC(C)=O)C1.
What is the InChIKey of 4-[[3-[(2-acetyloxyethoxycarbonylamino)methyl]cyclohexyl]methylcarbamoyloxy]butyl prop-2-enoate?
The InChIKey is STLRYKPMNYKAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O8/c1-3-19(25)29-9-4-5-10-30-20(26)22-14-17-7-6-8-18(13-17)15-23-21(27)31-12-11-28-16(2)24/h3,17-18H,1,4-15H2,2H3,(H,22,26)(H,23,27).
What are the key properties of 4-[[3-[(2-acetyloxyethoxycarbonylamino)methyl]cyclohexyl]methylcarbamoyloxy]butyl prop-2-enoate?
4-[[3-[(2-acetyloxyethoxycarbonylamino)methyl]cyclohexyl]methylcarbamoyloxy]butyl prop-2-enoate has a molecular weight of 442.51 g/mol, XLogP of 2.32, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2-acetyloxyethoxycarbonylamino)methyl]cyclohexyl]methylcarbamoyloxy]butyl prop-2-enoate is sourced from PubChem (CID 134238587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).