dimethyl 5-fluoroadamantane-1,3-dicarboxylate

C14H19FO4 — CID 57406556

IUPACdimethyl 5-fluoroadamantane-1,3-dicarboxylate
SMILESCOC(=O)C12CC3CC(F)(C1)CC(C(=O)OC)(C3)C2
InChIInChI=1S/C14H19FO4/c1-18-10(16)12-3-9-4-13(6-12,11(17)19-2)8-14(15,5-9)7-12/h9H,3-8H2,1-2H3
InChIKeyMQTRJNCZZXBWDM-UHFFFAOYSA-N
MW270.30 g/mol
LogP2.01
Rot. Bonds2

About dimethyl 5-fluoroadamantane-1,3-dicarboxylate

dimethyl 5-fluoroadamantane-1,3-dicarboxylate (PubChem CID 57406556) has the molecular formula C14H19FO4 and a molecular weight of 270.30 g/mol. Its IUPAC name is dimethyl 5-fluoroadamantane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-fluoroadamantane-1,3-dicarboxylate
PubChem CID57406556
Molecular FormulaC14H19FO4
Molecular Weight270.30 g/mol
Exact Mass270.13
IUPAC Namedimethyl 5-fluoroadamantane-1,3-dicarboxylate
SMILESCOC(=O)C12CC3CC(F)(C1)CC(C(=O)OC)(C3)C2
InChIInChI=1S/C14H19FO4/c1-18-10(16)12-3-9-4-13(6-12,11(17)19-2)8-14(15,5-9)7-12/h9H,3-8H2,1-2H3
InChIKeyMQTRJNCZZXBWDM-UHFFFAOYSA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane
CID 144500244
1-N,3-N,5-N-trimethyladamantane-1,3,5-tricarboxamide
CID 177137615
methyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 102239853
methyl (5R,7R)-3-aminoadamantane-1-carboxylate
CID 23309146
5-methoxycarbonylbicyclo[3.1.1]heptane-1-carboxylate
CID 71335281
5-(methoxymethoxycarbonyl)adamantane-1,3-dicarboxylic acid
CID 23135733
methyl 3-(hydroxymethyl)-5-phenyladamantane-1-carboxylate
CID 137424690
methyl 3-[25,26,27,28-tetrahydroxy-11,17,23-tris(3-methoxycarbonyl-1-adamantyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-5-yl]adamantane-1-carboxylate
CID 12021547
methyl 5-carbamoylbicyclo[3.3.1]nonane-1-carboxylate
CID 727235
methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98116671
5-(3-methoxy-3-oxoprop-1-en-2-yl)adamantane-1,3-dicarboxylic acid
CID 175603285

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-fluoroadamantane-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-fluoroadamantane-1,3-dicarboxylate (CID 57406556) is dimethyl 5-fluoroadamantane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-fluoroadamantane-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-fluoroadamantane-1,3-dicarboxylate is COC(=O)C12CC3CC(F)(C1)CC(C(=O)OC)(C3)C2.
What is the InChIKey of dimethyl 5-fluoroadamantane-1,3-dicarboxylate?
The InChIKey is MQTRJNCZZXBWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO4/c1-18-10(16)12-3-9-4-13(6-12,11(17)19-2)8-14(15,5-9)7-12/h9H,3-8H2,1-2H3.
What are the key properties of dimethyl 5-fluoroadamantane-1,3-dicarboxylate?
dimethyl 5-fluoroadamantane-1,3-dicarboxylate has a molecular weight of 270.30 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-fluoroadamantane-1,3-dicarboxylate is sourced from PubChem (CID 57406556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).