1-[ethyl-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxyethyl dodecanoate

C30H47NO4 — CID 126698295

IUPAC1-[ethyl-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxyethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(C)OC(=O)N(CC)C1C2CCC(C2)C1c1ccccc1
InChIInChI=1S/C30H47NO4/c1-4-6-7-8-9-10-11-12-16-19-27(32)34-23(3)35-30(33)31(5-2)29-26-21-20-25(22-26)28(29)24-17-14-13-15-18-24/h13-15,17-18,23,25-26,28-29H,4-12,16,19-22H2,1-3H3
InChIKeySEPNJBXXGBBIIY-UHFFFAOYSA-N
MW485.71 g/mol
LogP7.84
Rot. Bonds15

About 1-[ethyl-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxyethyl dodecanoate

1-[ethyl-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxyethyl dodecanoate (PubChem CID 126698295) has the molecular formula C30H47NO4 and a molecular weight of 485.71 g/mol. Its IUPAC name is 1-[ethyl-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxyethyl dodecanoate.

Molecular Properties

Compound Name1-[ethyl-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxyethyl dodecanoate
PubChem CID126698295
Molecular FormulaC30H47NO4
Molecular Weight485.71 g/mol
Exact Mass485.35
IUPAC Name1-[ethyl-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxyethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(C)OC(=O)N(CC)C1C2CCC(C2)C1c1ccccc1
InChIInChI=1S/C30H47NO4/c1-4-6-7-8-9-10-11-12-16-19-27(32)34-23(3)35-30(33)31(5-2)29-26-21-20-25(22-26)28(29)24-17-14-13-15-18-24/h13-15,17-18,23,25-26,28-29H,4-12,16,19-22H2,1-3H3
InChIKeySEPNJBXXGBBIIY-UHFFFAOYSA-N
XLogP7.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.71
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[bromo-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxyethyl decanoate
CID 169026646
N-ethyl-2-iodo-N-(3-phenyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 126714178
[ethyl-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxymethyl 2,2,4,4-tetramethylpentanoate
CID 126714173
1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxyethyl icosanoate
CID 71622933
benzhydryl hexacosanoate
CID 23119643
[(2R)-4-phenylbutan-2-yl] dodecanoate
CID 101268268
1-acetyloxyethyl hexadecanoate
CID 165389523
(2S)-2-octadecanoyloxy-3-phenylpropanoic acid
CID 98548395
propan-2-yl undecanoate
CID 3016538
1-(2-phenylpropan-2-ylperoxy)ethyl hexanoate
CID 88658895
1-methoxyethyl hexadecanoate
CID 20514386
1-hydroxypropan-2-yl henicosanoate
CID 102118706

Frequently Asked Questions

What is the IUPAC name of 1-[ethyl-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxyethyl dodecanoate?
The IUPAC name of 1-[ethyl-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxyethyl dodecanoate (CID 126698295) is 1-[ethyl-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxyethyl dodecanoate.
What is the SMILES notation for 1-[ethyl-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxyethyl dodecanoate?
The canonical SMILES for 1-[ethyl-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxyethyl dodecanoate is CCCCCCCCCCCC(=O)OC(C)OC(=O)N(CC)C1C2CCC(C2)C1c1ccccc1.
What is the InChIKey of 1-[ethyl-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxyethyl dodecanoate?
The InChIKey is SEPNJBXXGBBIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47NO4/c1-4-6-7-8-9-10-11-12-16-19-27(32)34-23(3)35-30(33)31(5-2)29-26-21-20-25(22-26)28(29)24-17-14-13-15-18-24/h13-15,17-18,23,25-26,28-29H,4-12,16,19-22H2,1-3H3.
What are the key properties of 1-[ethyl-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxyethyl dodecanoate?
1-[ethyl-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxyethyl dodecanoate has a molecular weight of 485.71 g/mol, XLogP of 7.84, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethyl-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxyethyl dodecanoate is sourced from PubChem (CID 126698295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).