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

C25H38N2O8 — CID 129276706

IUPAC4-[[7-[(4-prop-2-enoyloxybutoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOC(=O)NCC1CC2CCC1C2CNC(=O)OCCCCOC(=O)C=C
InChIInChI=1S/C25H38N2O8/c1-3-22(28)32-11-5-7-13-34-24(30)26-16-19-15-18-9-10-20(19)21(18)17-27-25(31)35-14-8-6-12-33-23(29)4-2/h3-4,18-21H,1-2,5-17H2,(H,26,30)(H,27,31)
InChIKeySPCQBXMDQGEFLL-UHFFFAOYSA-N
MW494.59 g/mol
LogP3.12
Rot. Bonds16

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

4-[[7-[(4-prop-2-enoyloxybutoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]butyl prop-2-enoate (PubChem CID 129276706) has the molecular formula C25H38N2O8 and a molecular weight of 494.59 g/mol. Its IUPAC name is 4-[[7-[(4-prop-2-enoyloxybutoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]butyl prop-2-enoate.

Molecular Properties

Compound Name4-[[7-[(4-prop-2-enoyloxybutoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]butyl prop-2-enoate
PubChem CID129276706
Molecular FormulaC25H38N2O8
Molecular Weight494.59 g/mol
Exact Mass494.26
IUPAC Name4-[[7-[(4-prop-2-enoyloxybutoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOC(=O)NCC1CC2CCC1C2CNC(=O)OCCCCOC(=O)C=C
InChIInChI=1S/C25H38N2O8/c1-3-22(28)32-11-5-7-13-34-24(30)26-16-19-15-18-9-10-20(19)21(18)17-27-25(31)35-14-8-6-12-33-23(29)4-2/h3-4,18-21H,1-2,5-17H2,(H,26,30)(H,27,31)
InChIKeySPCQBXMDQGEFLL-UHFFFAOYSA-N
XLogP3.12
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.12
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-[[2-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]-7-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]butyl prop-2-enoate
CID 129294107
2-[[7-[(2-prop-2-enoyloxypropoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl prop-2-enoate
CID 134458338
2-(8-bicyclo[3.2.1]octanylmethylcarbamoyloxy)ethyl prop-2-enoate
CID 139363624
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
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
2-[3-(2-prop-2-enoyloxyethoxycarbonylamino)propylcarbamoyloxy]ethyl prop-2-enoate
CID 87915817
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-[[7-[(4-prop-2-enoyloxybutoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]butyl prop-2-enoate?
The IUPAC name of 4-[[7-[(4-prop-2-enoyloxybutoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]butyl prop-2-enoate (CID 129276706) is 4-[[7-[(4-prop-2-enoyloxybutoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]butyl prop-2-enoate.
What is the SMILES notation for 4-[[7-[(4-prop-2-enoyloxybutoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]butyl prop-2-enoate?
The canonical SMILES for 4-[[7-[(4-prop-2-enoyloxybutoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]butyl prop-2-enoate is C=CC(=O)OCCCCOC(=O)NCC1CC2CCC1C2CNC(=O)OCCCCOC(=O)C=C.
What is the InChIKey of 4-[[7-[(4-prop-2-enoyloxybutoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]butyl prop-2-enoate?
The InChIKey is SPCQBXMDQGEFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O8/c1-3-22(28)32-11-5-7-13-34-24(30)26-16-19-15-18-9-10-20(19)21(18)17-27-25(31)35-14-8-6-12-33-23(29)4-2/h3-4,18-21H,1-2,5-17H2,(H,26,30)(H,27,31).
What are the key properties of 4-[[7-[(4-prop-2-enoyloxybutoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]butyl prop-2-enoate?
4-[[7-[(4-prop-2-enoyloxybutoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]butyl prop-2-enoate has a molecular weight of 494.59 g/mol, XLogP of 3.12, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[(4-prop-2-enoyloxybutoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]butyl prop-2-enoate is sourced from PubChem (CID 129276706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).