2-[[7-[(2-prop-2-enoyloxypropoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl prop-2-enoate

C23H34N2O8 — CID 134458338

IUPAC2-[[7-[(2-prop-2-enoyloxypropoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl prop-2-enoate
SMILESC=CC(=O)OCC(C)OC(=O)NCC1CC2CCC1C2CNC(=O)OCC(C)OC(=O)C=C
InChIInChI=1S/C23H34N2O8/c1-5-20(26)30-12-15(4)33-23(29)24-10-17-9-16-7-8-18(17)19(16)11-25-22(28)31-13-14(3)32-21(27)6-2/h5-6,14-19H,1-2,7-13H2,3-4H3,(H,24,29)(H,25,28)
InChIKeyUZBGCXOLNHYWFT-UHFFFAOYSA-N
MW466.53 g/mol
LogP2.34
Rot. Bonds12

About 2-[[7-[(2-prop-2-enoyloxypropoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl prop-2-enoate

2-[[7-[(2-prop-2-enoyloxypropoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl prop-2-enoate (PubChem CID 134458338) has the molecular formula C23H34N2O8 and a molecular weight of 466.53 g/mol. Its IUPAC name is 2-[[7-[(2-prop-2-enoyloxypropoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl prop-2-enoate.

Molecular Properties

Compound Name2-[[7-[(2-prop-2-enoyloxypropoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl prop-2-enoate
PubChem CID134458338
Molecular FormulaC23H34N2O8
Molecular Weight466.53 g/mol
Exact Mass466.23
IUPAC Name2-[[7-[(2-prop-2-enoyloxypropoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl prop-2-enoate
SMILESC=CC(=O)OCC(C)OC(=O)NCC1CC2CCC1C2CNC(=O)OCC(C)OC(=O)C=C
InChIInChI=1S/C23H34N2O8/c1-5-20(26)30-12-15(4)33-23(29)24-10-17-9-16-7-8-18(17)19(16)11-25-22(28)31-13-14(3)32-21(27)6-2/h5-6,14-19H,1-2,7-13H2,3-4H3,(H,24,29)(H,25,28)
InChIKeyUZBGCXOLNHYWFT-UHFFFAOYSA-N
XLogP2.34
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
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': '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
4-[[2-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]-7-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]butyl prop-2-enoate
CID 129294107
methane;2-prop-2-enoyloxypropyl prop-2-enoate
CID 161351901
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl prop-2-enoate
CID 139889526
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl prop-2-enoate
CID 121420632
2-(8-bicyclo[3.2.1]octanylmethylcarbamoyloxy)ethyl prop-2-enoate
CID 139363624
1-acetyloxypropan-2-yl prop-2-enoate
CID 87413306
2-(1-methoxypropan-2-yloxycarbonylamino)ethyl prop-2-enoate
CID 170150798
2-prop-2-enoyloxypropyl (E)-but-2-enoate
CID 174502403
2-[2-[8-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]-4-tricyclo[5.2.1.02,6]decanyl]ethylcarbamoyloxy]ethyl prop-2-enoate
CID 155136508
2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl 2-methylbutanoate
CID 58435878
2-prop-2-enoyloxypropyl 3-methylbutanoate
CID 170544082

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[(2-prop-2-enoyloxypropoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl prop-2-enoate?
The IUPAC name of 2-[[7-[(2-prop-2-enoyloxypropoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl prop-2-enoate (CID 134458338) is 2-[[7-[(2-prop-2-enoyloxypropoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl prop-2-enoate.
What is the SMILES notation for 2-[[7-[(2-prop-2-enoyloxypropoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl prop-2-enoate?
The canonical SMILES for 2-[[7-[(2-prop-2-enoyloxypropoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl prop-2-enoate is C=CC(=O)OCC(C)OC(=O)NCC1CC2CCC1C2CNC(=O)OCC(C)OC(=O)C=C.
What is the InChIKey of 2-[[7-[(2-prop-2-enoyloxypropoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl prop-2-enoate?
The InChIKey is UZBGCXOLNHYWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O8/c1-5-20(26)30-12-15(4)33-23(29)24-10-17-9-16-7-8-18(17)19(16)11-25-22(28)31-13-14(3)32-21(27)6-2/h5-6,14-19H,1-2,7-13H2,3-4H3,(H,24,29)(H,25,28).
What are the key properties of 2-[[7-[(2-prop-2-enoyloxypropoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl prop-2-enoate?
2-[[7-[(2-prop-2-enoyloxypropoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl prop-2-enoate has a molecular weight of 466.53 g/mol, XLogP of 2.34, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[(2-prop-2-enoyloxypropoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl prop-2-enoate is sourced from PubChem (CID 134458338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).