5-[[10-(carbamoyloxymethyl)-4,10-dimethyl-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]pentyl prop-2-enoate

C26H42N2O6 — CID 138735675

IUPAC5-[[10-(carbamoyloxymethyl)-4,10-dimethyl-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]pentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCNC(=O)OCC1(C)CCC2C3CC(CC(C)(COC(N)=O)C3)C2C1
InChIInChI=1S/C26H42N2O6/c1-4-22(29)32-11-7-5-6-10-28-24(31)34-16-25(2)9-8-20-18-12-19(21(20)15-25)14-26(3,13-18)17-33-23(27)30/h4,18-21H,1,5-17H2,2-3H3,(H2,27,30)(H,28,31)
InChIKeyPYHIMZJKHYMZLH-UHFFFAOYSA-N
MW478.63 g/mol
LogP4.57
Rot. Bonds11

About 5-[[10-(carbamoyloxymethyl)-4,10-dimethyl-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]pentyl prop-2-enoate

5-[[10-(carbamoyloxymethyl)-4,10-dimethyl-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]pentyl prop-2-enoate (PubChem CID 138735675) has the molecular formula C26H42N2O6 and a molecular weight of 478.63 g/mol. Its IUPAC name is 5-[[10-(carbamoyloxymethyl)-4,10-dimethyl-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]pentyl prop-2-enoate.

Molecular Properties

Compound Name5-[[10-(carbamoyloxymethyl)-4,10-dimethyl-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]pentyl prop-2-enoate
PubChem CID138735675
Molecular FormulaC26H42N2O6
Molecular Weight478.63 g/mol
Exact Mass478.30
IUPAC Name5-[[10-(carbamoyloxymethyl)-4,10-dimethyl-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]pentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCNC(=O)OCC1(C)CCC2C3CC(CC(C)(COC(N)=O)C3)C2C1
InChIInChI=1S/C26H42N2O6/c1-4-22(29)32-11-7-5-6-10-28-24(31)34-16-25(2)9-8-20-18-12-19(21(20)15-25)14-26(3,13-18)17-33-23(27)30/h4,18-21H,1,5-17H2,2-3H3,(H2,27,30)(H,28,31)
InChIKeyPYHIMZJKHYMZLH-UHFFFAOYSA-N
XLogP4.57
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[4,10-dimethyl-10-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxymethyl]-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate
CID 123196244
2-[[4,10-dimethyl-10-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 123650160
5-(ethoxycarbonylamino)pentyl prop-2-enoate
CID 118485730
3-[6-(3-prop-2-enoyloxypropoxycarbonylamino)hexylcarbamoyloxy]propyl prop-2-enoate
CID 58975893
9-(iodooxycarbonylamino)nonyl prop-2-enoate
CID 154989530
4-(iodooxycarbonylamino)butyl prop-2-enoate
CID 154989529
2-(tetradecylcarbamoyloxy)ethyl prop-2-enoate
CID 171651397
2-(heptadecylcarbamoyloxy)ethyl prop-2-enoate
CID 171651423
2-(decylcarbamoyloxy)ethyl prop-2-enoate
CID 122555467
4-[[7-[(4-prop-2-enoyloxybutoxycarbonylamino)methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]butyl prop-2-enoate
CID 129276706
2-(octoxycarbonylamino)ethyl prop-2-enoate
CID 101151020
2-[3-(2-prop-2-enoyloxyethoxycarbonylamino)propylcarbamoyloxy]ethyl prop-2-enoate
CID 87915817

Frequently Asked Questions

What is the IUPAC name of 5-[[10-(carbamoyloxymethyl)-4,10-dimethyl-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]pentyl prop-2-enoate?
The IUPAC name of 5-[[10-(carbamoyloxymethyl)-4,10-dimethyl-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]pentyl prop-2-enoate (CID 138735675) is 5-[[10-(carbamoyloxymethyl)-4,10-dimethyl-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]pentyl prop-2-enoate.
What is the SMILES notation for 5-[[10-(carbamoyloxymethyl)-4,10-dimethyl-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]pentyl prop-2-enoate?
The canonical SMILES for 5-[[10-(carbamoyloxymethyl)-4,10-dimethyl-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]pentyl prop-2-enoate is C=CC(=O)OCCCCCNC(=O)OCC1(C)CCC2C3CC(CC(C)(COC(N)=O)C3)C2C1.
What is the InChIKey of 5-[[10-(carbamoyloxymethyl)-4,10-dimethyl-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]pentyl prop-2-enoate?
The InChIKey is PYHIMZJKHYMZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O6/c1-4-22(29)32-11-7-5-6-10-28-24(31)34-16-25(2)9-8-20-18-12-19(21(20)15-25)14-26(3,13-18)17-33-23(27)30/h4,18-21H,1,5-17H2,2-3H3,(H2,27,30)(H,28,31).
What are the key properties of 5-[[10-(carbamoyloxymethyl)-4,10-dimethyl-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]pentyl prop-2-enoate?
5-[[10-(carbamoyloxymethyl)-4,10-dimethyl-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]pentyl prop-2-enoate has a molecular weight of 478.63 g/mol, XLogP of 4.57, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[10-(carbamoyloxymethyl)-4,10-dimethyl-4-tricyclo[6.3.1.02,7]dodecanyl]methoxycarbonylamino]pentyl prop-2-enoate is sourced from PubChem (CID 138735675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).