methyl (3R,5S)-3,5-difluoroadamantane-1-carboxylate

C12H16F2O2 — CID 101453508

IUPACmethyl (3R,5S)-3,5-difluoroadamantane-1-carboxylate
SMILESCOC(=O)C12CC3C[C@@](F)(C1)C[C@](F)(C3)C2
InChIInChI=1S/C12H16F2O2/c1-16-9(15)10-2-8-3-11(13,5-10)7-12(14,4-8)6-10/h8H,2-7H2,1H3/t8?,10?,11-,12+
InChIKeyBMFSQBSVUWZZIJ-JZOPBLKISA-N
MW230.25 g/mol
LogP2.56
Rot. Bonds1

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

methyl (3R,5S)-3,5-difluoroadamantane-1-carboxylate (PubChem CID 101453508) has the molecular formula C12H16F2O2 and a molecular weight of 230.25 g/mol. Its IUPAC name is methyl (3R,5S)-3,5-difluoroadamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5S)-3,5-difluoroadamantane-1-carboxylate
PubChem CID101453508
Molecular FormulaC12H16F2O2
Molecular Weight230.25 g/mol
Exact Mass230.11
IUPAC Namemethyl (3R,5S)-3,5-difluoroadamantane-1-carboxylate
SMILESCOC(=O)C12CC3C[C@@](F)(C1)C[C@](F)(C3)C2
InChIInChI=1S/C12H16F2O2/c1-16-9(15)10-2-8-3-11(13,5-10)7-12(14,4-8)6-10/h8H,2-7H2,1H3/t8?,10?,11-,12+
InChIKeyBMFSQBSVUWZZIJ-JZOPBLKISA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S)-3,5-difluoroadamantane-1-carboxylate?
The IUPAC name of methyl (3R,5S)-3,5-difluoroadamantane-1-carboxylate (CID 101453508) is methyl (3R,5S)-3,5-difluoroadamantane-1-carboxylate.
What is the SMILES notation for methyl (3R,5S)-3,5-difluoroadamantane-1-carboxylate?
The canonical SMILES for methyl (3R,5S)-3,5-difluoroadamantane-1-carboxylate is COC(=O)C12CC3C[C@@](F)(C1)C[C@](F)(C3)C2.
What is the InChIKey of methyl (3R,5S)-3,5-difluoroadamantane-1-carboxylate?
The InChIKey is BMFSQBSVUWZZIJ-JZOPBLKISA-N. The full InChI is InChI=1S/C12H16F2O2/c1-16-9(15)10-2-8-3-11(13,5-10)7-12(14,4-8)6-10/h8H,2-7H2,1H3/t8?,10?,11-,12+.
What are the key properties of methyl (3R,5S)-3,5-difluoroadamantane-1-carboxylate?
methyl (3R,5S)-3,5-difluoroadamantane-1-carboxylate has a molecular weight of 230.25 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5S)-3,5-difluoroadamantane-1-carboxylate is sourced from PubChem (CID 101453508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).