methyl 3-[3-[ethyl(methyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate

C26H39NO3 — CID 58493851

IUPACmethyl 3-[3-[ethyl(methyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate
SMILESCCN(C)C(=O)C12CC3CC(C1)CC(C14CC5CC(CC(C(=O)OC)(C5)C1)C4)(C3)C2
InChIInChI=1S/C26H39NO3/c1-4-27(2)21(28)23-7-17-5-18(8-23)12-25(11-17,15-23)26-13-19-6-20(14-26)10-24(9-19,16-26)22(29)30-3/h17-20H,4-16H2,1-3H3
InChIKeyQCRYHENCNRCKFG-UHFFFAOYSA-N
MW413.60 g/mol
LogP4.81
Rot. Bonds4

About methyl 3-[3-[ethyl(methyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate

methyl 3-[3-[ethyl(methyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate (PubChem CID 58493851) has the molecular formula C26H39NO3 and a molecular weight of 413.60 g/mol. Its IUPAC name is methyl 3-[3-[ethyl(methyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-[ethyl(methyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate
PubChem CID58493851
Molecular FormulaC26H39NO3
Molecular Weight413.60 g/mol
Exact Mass413.29
IUPAC Namemethyl 3-[3-[ethyl(methyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate
SMILESCCN(C)C(=O)C12CC3CC(C1)CC(C14CC5CC(CC(C(=O)OC)(C5)C1)C4)(C3)C2
InChIInChI=1S/C26H39NO3/c1-4-27(2)21(28)23-7-17-5-18(8-23)12-25(11-17,15-23)26-13-19-6-20(14-26)10-24(9-19,16-26)22(29)30-3/h17-20H,4-16H2,1-3H3
InChIKeyQCRYHENCNRCKFG-UHFFFAOYSA-N
XLogP4.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.60
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[ethyl(methyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate?
The IUPAC name of methyl 3-[3-[ethyl(methyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate (CID 58493851) is methyl 3-[3-[ethyl(methyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate.
What is the SMILES notation for methyl 3-[3-[ethyl(methyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate?
The canonical SMILES for methyl 3-[3-[ethyl(methyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate is CCN(C)C(=O)C12CC3CC(C1)CC(C14CC5CC(CC(C(=O)OC)(C5)C1)C4)(C3)C2.
What is the InChIKey of methyl 3-[3-[ethyl(methyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate?
The InChIKey is QCRYHENCNRCKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO3/c1-4-27(2)21(28)23-7-17-5-18(8-23)12-25(11-17,15-23)26-13-19-6-20(14-26)10-24(9-19,16-26)22(29)30-3/h17-20H,4-16H2,1-3H3.
What are the key properties of methyl 3-[3-[ethyl(methyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate?
methyl 3-[3-[ethyl(methyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate has a molecular weight of 413.60 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[ethyl(methyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate is sourced from PubChem (CID 58493851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).