[ethyl-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxymethyl 2,2,4,4-tetramethylpentanoate

C26H39NO4 — CID 126714173

IUPAC[ethyl-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxymethyl 2,2,4,4-tetramethylpentanoate
SMILESCCN(C(=O)OCOC(=O)C(C)(C)CC(C)(C)C)C1C2CCC(C2)C1c1ccccc1
InChIInChI=1S/C26H39NO4/c1-7-27(24(29)31-17-30-23(28)26(5,6)16-25(2,3)4)22-20-14-13-19(15-20)21(22)18-11-9-8-10-12-18/h8-12,19-22H,7,13-17H2,1-6H3
InChIKeyLUJMIYYMWINZNQ-UHFFFAOYSA-N
MW429.60 g/mol
LogP5.99
Rot. Bonds7

About [ethyl-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxymethyl 2,2,4,4-tetramethylpentanoate

[ethyl-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxymethyl 2,2,4,4-tetramethylpentanoate (PubChem CID 126714173) has the molecular formula C26H39NO4 and a molecular weight of 429.60 g/mol. Its IUPAC name is [ethyl-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxymethyl 2,2,4,4-tetramethylpentanoate.

Molecular Properties

Compound Name[ethyl-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxymethyl 2,2,4,4-tetramethylpentanoate
PubChem CID126714173
Molecular FormulaC26H39NO4
Molecular Weight429.60 g/mol
Exact Mass429.29
IUPAC Name[ethyl-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxymethyl 2,2,4,4-tetramethylpentanoate
SMILESCCN(C(=O)OCOC(=O)C(C)(C)CC(C)(C)C)C1C2CCC(C2)C1c1ccccc1
InChIInChI=1S/C26H39NO4/c1-7-27(24(29)31-17-30-23(28)26(5,6)16-25(2,3)4)22-20-14-13-19(15-20)21(22)18-11-9-8-10-12-18/h8-12,19-22H,7,13-17H2,1-6H3
InChIKeyLUJMIYYMWINZNQ-UHFFFAOYSA-N
XLogP5.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.60
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [ethyl-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxymethyl 2,2,4,4-tetramethylpentanoate?
The IUPAC name of [ethyl-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxymethyl 2,2,4,4-tetramethylpentanoate (CID 126714173) is [ethyl-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxymethyl 2,2,4,4-tetramethylpentanoate.
What is the SMILES notation for [ethyl-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxymethyl 2,2,4,4-tetramethylpentanoate?
The canonical SMILES for [ethyl-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxymethyl 2,2,4,4-tetramethylpentanoate is CCN(C(=O)OCOC(=O)C(C)(C)CC(C)(C)C)C1C2CCC(C2)C1c1ccccc1.
What is the InChIKey of [ethyl-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxymethyl 2,2,4,4-tetramethylpentanoate?
The InChIKey is LUJMIYYMWINZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO4/c1-7-27(24(29)31-17-30-23(28)26(5,6)16-25(2,3)4)22-20-14-13-19(15-20)21(22)18-11-9-8-10-12-18/h8-12,19-22H,7,13-17H2,1-6H3.
What are the key properties of [ethyl-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxymethyl 2,2,4,4-tetramethylpentanoate?
[ethyl-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxymethyl 2,2,4,4-tetramethylpentanoate has a molecular weight of 429.60 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl-(3-phenyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]oxymethyl 2,2,4,4-tetramethylpentanoate is sourced from PubChem (CID 126714173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).