methyl (5S,7R)-3-fluoroadamantane-1-carboxylate

C12H17FO2 — CID 11858492

IUPACmethyl (5S,7R)-3-fluoroadamantane-1-carboxylate
SMILESCOC(=O)C12C[C@@H]3C[C@@H](CC(F)(C3)C1)C2
InChIInChI=1S/C12H17FO2/c1-15-10(14)11-3-8-2-9(4-11)6-12(13,5-8)7-11/h8-9H,2-7H2,1H3/t8-,9+,11?,12?
InChIKeyNDUXXEMJCBWDIQ-LRSDLPTKSA-N
MW212.26 g/mol
LogP2.47
Rot. Bonds1

About methyl (5S,7R)-3-fluoroadamantane-1-carboxylate

methyl (5S,7R)-3-fluoroadamantane-1-carboxylate (PubChem CID 11858492) has the molecular formula C12H17FO2 and a molecular weight of 212.26 g/mol. Its IUPAC name is methyl (5S,7R)-3-fluoroadamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl (5S,7R)-3-fluoroadamantane-1-carboxylate
PubChem CID11858492
Molecular FormulaC12H17FO2
Molecular Weight212.26 g/mol
Exact Mass212.12
IUPAC Namemethyl (5S,7R)-3-fluoroadamantane-1-carboxylate
SMILESCOC(=O)C12C[C@@H]3C[C@@H](CC(F)(C3)C1)C2
InChIInChI=1S/C12H17FO2/c1-15-10(14)11-3-8-2-9(4-11)6-12(13,5-8)7-11/h8-9H,2-7H2,1H3/t8-,9+,11?,12?
InChIKeyNDUXXEMJCBWDIQ-LRSDLPTKSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Adamantanecarboxylic acid
CID 13235
3-Fluoroadamantane-1-carboxylic acid
CID 13431
Ethyl 1-adamantanecarboxylate
CID 123141
3-Ethyladamantane-1-carboxylic acid
CID 2736354
3,5,7-Trimethyladamantane-1-carboxylic acid
CID 2802268
Tricyclo(3.3.1.13,7)decane-1-acetic acid, methyl ester
CID 141339
3,5-Dimethyladamantane-1-carboxylic acid
CID 2736224
Tricyclo(3.3.1.13,7)decane-1-carboxylic acid, methyl ester
CID 136553
3-Methyladamantane-1-carboxylic acid
CID 286125
3-(1-Adamantyl)propanoic acid
CID 713494
3-(1,1,2,3,3,3-Hexafluoropropyl)adamantane-1-carboxylic acid
CID 2729448
(3-Ethyl-1-adamantyl)acetic acid
CID 3855143

Frequently Asked Questions

What is the IUPAC name of methyl (5S,7R)-3-fluoroadamantane-1-carboxylate?
The IUPAC name of methyl (5S,7R)-3-fluoroadamantane-1-carboxylate (CID 11858492) is methyl (5S,7R)-3-fluoroadamantane-1-carboxylate.
What is the SMILES notation for methyl (5S,7R)-3-fluoroadamantane-1-carboxylate?
The canonical SMILES for methyl (5S,7R)-3-fluoroadamantane-1-carboxylate is COC(=O)C12C[C@@H]3C[C@@H](CC(F)(C3)C1)C2.
What is the InChIKey of methyl (5S,7R)-3-fluoroadamantane-1-carboxylate?
The InChIKey is NDUXXEMJCBWDIQ-LRSDLPTKSA-N. The full InChI is InChI=1S/C12H17FO2/c1-15-10(14)11-3-8-2-9(4-11)6-12(13,5-8)7-11/h8-9H,2-7H2,1H3/t8-,9+,11?,12?.
What are the key properties of methyl (5S,7R)-3-fluoroadamantane-1-carboxylate?
methyl (5S,7R)-3-fluoroadamantane-1-carboxylate has a molecular weight of 212.26 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,7R)-3-fluoroadamantane-1-carboxylate is sourced from PubChem (CID 11858492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).