[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] adamantane-1-carboxylate

C21H31NO2 — CID 123857460

IUPAC[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] adamantane-1-carboxylate
SMILESCC12CCC(CC1=NOC(=O)C13CC4CC(CC(C4)C1)C3)C2(C)C
InChIInChI=1S/C21H31NO2/c1-19(2)16-4-5-20(19,3)17(9-16)22-24-18(23)21-10-13-6-14(11-21)8-15(7-13)12-21/h13-16H,4-12H2,1-3H3
InChIKeyPZRAVWMSFWKPLL-UHFFFAOYSA-N
MW329.48 g/mol
LogP4.95
Rot. Bonds2

About [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] adamantane-1-carboxylate

[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] adamantane-1-carboxylate (PubChem CID 123857460) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] adamantane-1-carboxylate.

Molecular Properties

Compound Name[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] adamantane-1-carboxylate
PubChem CID123857460
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] adamantane-1-carboxylate
SMILESCC12CCC(CC1=NOC(=O)C13CC4CC(CC(C4)C1)C3)C2(C)C
InChIInChI=1S/C21H31NO2/c1-19(2)16-4-5-20(19,3)17(9-16)22-24-18(23)21-10-13-6-14(11-21)8-15(7-13)12-21/h13-16H,4-12H2,1-3H3
InChIKeyPZRAVWMSFWKPLL-UHFFFAOYSA-N
XLogP4.95
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] adamantane-1-carboxylate?
The IUPAC name of [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] adamantane-1-carboxylate (CID 123857460) is [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] adamantane-1-carboxylate.
What is the SMILES notation for [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] adamantane-1-carboxylate?
The canonical SMILES for [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] adamantane-1-carboxylate is CC12CCC(CC1=NOC(=O)C13CC4CC(CC(C4)C1)C3)C2(C)C.
What is the InChIKey of [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] adamantane-1-carboxylate?
The InChIKey is PZRAVWMSFWKPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2/c1-19(2)16-4-5-20(19,3)17(9-16)22-24-18(23)21-10-13-6-14(11-21)8-15(7-13)12-21/h13-16H,4-12H2,1-3H3.
What are the key properties of [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] adamantane-1-carboxylate?
[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] adamantane-1-carboxylate has a molecular weight of 329.48 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] adamantane-1-carboxylate is sourced from PubChem (CID 123857460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).