ethyl 2-(1-adamantyl)-2-fluoroacetate

C14H21FO2 — CID 133083373

IUPACethyl 2-(1-adamantyl)-2-fluoroacetate
SMILESCCOC(=O)C(F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H21FO2/c1-2-17-13(16)12(15)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-12H,2-8H2,1H3
InChIKeyRKPGLARDJOPXSA-UHFFFAOYSA-N
MW240.32 g/mol
LogP3.10
Rot. Bonds3

About ethyl 2-(1-adamantyl)-2-fluoroacetate

ethyl 2-(1-adamantyl)-2-fluoroacetate (PubChem CID 133083373) has the molecular formula C14H21FO2 and a molecular weight of 240.32 g/mol. Its IUPAC name is ethyl 2-(1-adamantyl)-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(1-adamantyl)-2-fluoroacetate
PubChem CID133083373
Molecular FormulaC14H21FO2
Molecular Weight240.32 g/mol
Exact Mass240.15
IUPAC Nameethyl 2-(1-adamantyl)-2-fluoroacetate
SMILESCCOC(=O)C(F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H21FO2/c1-2-17-13(16)12(15)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-12H,2-8H2,1H3
InChIKeyRKPGLARDJOPXSA-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 1-adamantanecarboxylate
CID 123141
Tricyclo(3.3.1.13,7)decane-1-acetic acid, methyl ester
CID 141339
Tricyclo(3.3.1.13,7)decane-1-carboxylic acid, methyl ester
CID 136553
(3-Ethyl-1-adamantyl)acetic acid
CID 3855143
3-Methyl-1-adamantaneacetic acid
CID 85698
3,5-Dimethyladamantane-1-carboxylic acid, methyl ester
CID 2834543
Ethyl 3-(1-adamantyl)-3-oxopropanoate
CID 86861
Ethyl 3,5-dimethyladamantane-1-carboxylate
CID 595947
2-(3,5-Dimethyladamantan-1-yl)acetic acid
CID 4067589
Isopropyl adamantane-1-carboxylate
CID 585453
2-(Adamantan-1-yl)-2-oxoethyl acetate
CID 36587
4-(Adamantan-1-yl)-2-methylbutanoic acid
CID 75972515

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-adamantyl)-2-fluoroacetate?
The IUPAC name of ethyl 2-(1-adamantyl)-2-fluoroacetate (CID 133083373) is ethyl 2-(1-adamantyl)-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(1-adamantyl)-2-fluoroacetate?
The canonical SMILES for ethyl 2-(1-adamantyl)-2-fluoroacetate is CCOC(=O)C(F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of ethyl 2-(1-adamantyl)-2-fluoroacetate?
The InChIKey is RKPGLARDJOPXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FO2/c1-2-17-13(16)12(15)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-12H,2-8H2,1H3.
What are the key properties of ethyl 2-(1-adamantyl)-2-fluoroacetate?
ethyl 2-(1-adamantyl)-2-fluoroacetate has a molecular weight of 240.32 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-adamantyl)-2-fluoroacetate is sourced from PubChem (CID 133083373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).