4-[[2-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]-7-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]butyl prop-2-enoate

C23H34N2O8 — CID 129294107

IUPAC4-[[2-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]-7-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOC(=O)NCC1C2CCC1C(CNC(=O)OCCOC(=O)C=C)C2
InChIInChI=1S/C23H34N2O8/c1-3-20(26)30-9-5-6-10-32-23(29)25-15-19-16-7-8-18(19)17(13-16)14-24-22(28)33-12-11-31-21(27)4-2/h3-4,16-19H,1-2,5-15H2,(H,24,28)(H,25,29)
InChIKeyLBWQMAXLDDCKFN-UHFFFAOYSA-N
MW466.53 g/mol
LogP2.34
Rot. Bonds14

About 4-[[2-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]-7-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]butyl prop-2-enoate

4-[[2-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]-7-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]butyl prop-2-enoate (PubChem CID 129294107) has the molecular formula C23H34N2O8 and a molecular weight of 466.53 g/mol. Its IUPAC name is 4-[[2-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]-7-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]butyl prop-2-enoate.

Molecular Properties

Compound Name4-[[2-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]-7-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]butyl prop-2-enoate
PubChem CID129294107
Molecular FormulaC23H34N2O8
Molecular Weight466.53 g/mol
Exact Mass466.23
IUPAC Name4-[[2-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]-7-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOC(=O)NCC1C2CCC1C(CNC(=O)OCCOC(=O)C=C)C2
InChIInChI=1S/C23H34N2O8/c1-3-20(26)30-9-5-6-10-32-23(29)25-15-19-16-7-8-18(19)17(13-16)14-24-22(28)33-12-11-31-21(27)4-2/h3-4,16-19H,1-2,5-15H2,(H,24,28)(H,25,29)
InChIKeyLBWQMAXLDDCKFN-UHFFFAOYSA-N
XLogP2.34
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 52.34
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

4-[[7-[(4-prop-2-enoyloxybutoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]butyl prop-2-enoate
CID 129276706
2-(8-bicyclo[3.2.1]octanylmethylcarbamoyloxy)ethyl prop-2-enoate
CID 139363624
2-[[7-[(2-prop-2-enoyloxypropoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl prop-2-enoate
CID 134458338
2-[2-[8-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]-4-tricyclo[5.2.1.02,6]decanyl]ethylcarbamoyloxy]ethyl prop-2-enoate
CID 155136508
4-[[3-[(2-acetyloxyethoxycarbonylamino)methyl]cyclohexyl]methylcarbamoyloxy]butyl prop-2-enoate
CID 134238587
2-[2-[2-[5-[[2-(2-prop-2-enoyloxyethoxy)ethoxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]ethylcarbamoyloxy]ethoxy]ethyl prop-2-enoate
CID 145163136
2-[3-(2-prop-2-enoyloxyethoxycarbonylamino)propylcarbamoyloxy]ethyl prop-2-enoate
CID 87915817
3-[6-(3-prop-2-enoyloxypropoxycarbonylamino)hexylcarbamoyloxy]propyl prop-2-enoate
CID 58975893
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylic acid
CID 146495974
4-(iodooxycarbonylamino)butyl prop-2-enoate
CID 154989529

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]-7-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]butyl prop-2-enoate?
The IUPAC name of 4-[[2-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]-7-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]butyl prop-2-enoate (CID 129294107) is 4-[[2-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]-7-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]butyl prop-2-enoate.
What is the SMILES notation for 4-[[2-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]-7-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]butyl prop-2-enoate?
The canonical SMILES for 4-[[2-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]-7-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]butyl prop-2-enoate is C=CC(=O)OCCCCOC(=O)NCC1C2CCC1C(CNC(=O)OCCOC(=O)C=C)C2.
What is the InChIKey of 4-[[2-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]-7-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]butyl prop-2-enoate?
The InChIKey is LBWQMAXLDDCKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O8/c1-3-20(26)30-9-5-6-10-32-23(29)25-15-19-16-7-8-18(19)17(13-16)14-24-22(28)33-12-11-31-21(27)4-2/h3-4,16-19H,1-2,5-15H2,(H,24,28)(H,25,29).
What are the key properties of 4-[[2-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]-7-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]butyl prop-2-enoate?
4-[[2-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]-7-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]butyl prop-2-enoate has a molecular weight of 466.53 g/mol, XLogP of 2.34, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]-7-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]butyl prop-2-enoate is sourced from PubChem (CID 129294107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).