1-[bromo-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxyethyl decanoate

C26H38BrNO4 — CID 169026646

IUPAC1-[bromo-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxyethyl decanoate
SMILESCCCCCCCCCC(=O)OC(C)OC(=O)N(Br)C1C2CCC(C2)C1c1ccccc1
InChIInChI=1S/C26H38BrNO4/c1-3-4-5-6-7-8-12-15-23(29)31-19(2)32-26(30)28(27)25-22-17-16-21(18-22)24(25)20-13-10-9-11-14-20/h9-11,13-14,19,21-22,24-25H,3-8,12,15-18H2,1-2H3
InChIKeyQNMVAULPYGUJHA-UHFFFAOYSA-N
MW508.50 g/mol
LogP7.35
Rot. Bonds12

About 1-[bromo-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxyethyl decanoate

1-[bromo-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxyethyl decanoate (PubChem CID 169026646) has the molecular formula C26H38BrNO4 and a molecular weight of 508.50 g/mol. Its IUPAC name is 1-[bromo-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxyethyl decanoate.

Molecular Properties

Compound Name1-[bromo-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxyethyl decanoate
PubChem CID169026646
Molecular FormulaC26H38BrNO4
Molecular Weight508.50 g/mol
Exact Mass507.20
IUPAC Name1-[bromo-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxyethyl decanoate
SMILESCCCCCCCCCC(=O)OC(C)OC(=O)N(Br)C1C2CCC(C2)C1c1ccccc1
InChIInChI=1S/C26H38BrNO4/c1-3-4-5-6-7-8-12-15-23(29)31-19(2)32-26(30)28(27)25-22-17-16-21(18-22)24(25)20-13-10-9-11-14-20/h9-11,13-14,19,21-22,24-25H,3-8,12,15-18H2,1-2H3
InChIKeyQNMVAULPYGUJHA-UHFFFAOYSA-N
XLogP7.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.50
LogP ≤ 57.35
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'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

1-[ethyl-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxyethyl dodecanoate
CID 126698295
benzhydryl hexacosanoate
CID 23119643
1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxyethyl icosanoate
CID 71622933
[(2R)-4-phenylbutan-2-yl] dodecanoate
CID 101268268
N-ethyl-2-iodo-N-(3-phenyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 126714178
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-hydroxypropan-2-yl henicosanoate
CID 102118706
1-hydroxypropan-2-yl octadecanoate
CID 19818079
1-methoxyethyl hexadecanoate
CID 20514386

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxyethyl decanoate?
The IUPAC name of 1-[bromo-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxyethyl decanoate (CID 169026646) is 1-[bromo-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxyethyl decanoate.
What is the SMILES notation for 1-[bromo-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxyethyl decanoate?
The canonical SMILES for 1-[bromo-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxyethyl decanoate is CCCCCCCCCC(=O)OC(C)OC(=O)N(Br)C1C2CCC(C2)C1c1ccccc1.
What is the InChIKey of 1-[bromo-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxyethyl decanoate?
The InChIKey is QNMVAULPYGUJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38BrNO4/c1-3-4-5-6-7-8-12-15-23(29)31-19(2)32-26(30)28(27)25-22-17-16-21(18-22)24(25)20-13-10-9-11-14-20/h9-11,13-14,19,21-22,24-25H,3-8,12,15-18H2,1-2H3.
What are the key properties of 1-[bromo-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxyethyl decanoate?
1-[bromo-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxyethyl decanoate has a molecular weight of 508.50 g/mol, XLogP of 7.35, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxyethyl decanoate is sourced from PubChem (CID 169026646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).