methyl 3-(2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)imidazole-4-carboxylate

C18H20N2O2 — CID 23050708

IUPACmethyl 3-(2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)imidazole-4-carboxylate
SMILESCOC(=O)c1cncn1C1c2ccccc2C2CCCCC21
InChIInChI=1S/C18H20N2O2/c1-22-18(21)16-10-19-11-20(16)17-14-8-4-2-6-12(14)13-7-3-5-9-15(13)17/h2,4,6,8,10-11,13,15,17H,3,5,7,9H2,1H3
InChIKeyQZHQVSWEMQASLQ-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.55
Rot. Bonds2

About methyl 3-(2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)imidazole-4-carboxylate

methyl 3-(2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)imidazole-4-carboxylate (PubChem CID 23050708) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is methyl 3-(2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)imidazole-4-carboxylate
PubChem CID23050708
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Namemethyl 3-(2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)imidazole-4-carboxylate
SMILESCOC(=O)c1cncn1C1c2ccccc2C2CCCCC21
InChIInChI=1S/C18H20N2O2/c1-22-18(21)16-10-19-11-20(16)17-14-8-4-2-6-12(14)13-7-3-5-9-15(13)17/h2,4,6,8,10-11,13,15,17H,3,5,7,9H2,1H3
InChIKeyQZHQVSWEMQASLQ-UHFFFAOYSA-N
XLogP3.55
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)imidazole-4-carboxylate?
The IUPAC name of methyl 3-(2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)imidazole-4-carboxylate (CID 23050708) is methyl 3-(2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)imidazole-4-carboxylate.
What is the SMILES notation for methyl 3-(2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)imidazole-4-carboxylate?
The canonical SMILES for methyl 3-(2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)imidazole-4-carboxylate is COC(=O)c1cncn1C1c2ccccc2C2CCCCC21.
What is the InChIKey of methyl 3-(2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)imidazole-4-carboxylate?
The InChIKey is QZHQVSWEMQASLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-22-18(21)16-10-19-11-20(16)17-14-8-4-2-6-12(14)13-7-3-5-9-15(13)17/h2,4,6,8,10-11,13,15,17H,3,5,7,9H2,1H3.
What are the key properties of methyl 3-(2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)imidazole-4-carboxylate?
methyl 3-(2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)imidazole-4-carboxylate has a molecular weight of 296.37 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)imidazole-4-carboxylate is sourced from PubChem (CID 23050708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).