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

C12H17FO3 — CID 101010406

IUPACmethyl (1S,3S,5R,7S)-3-fluoro-5-hydroxyadamantane-1-carboxylate
SMILESCOC(=O)[C@]12C[C@H]3C[C@](O)(C[C@](F)(C3)C1)C2
InChIInChI=1S/C12H17FO3/c1-16-9(14)10-2-8-3-11(13,5-10)7-12(15,4-8)6-10/h8,15H,2-7H2,1H3/t8-,10-,11+,12-/m1/s1
InChIKeyZUIWVWSNQULHGI-KXGXSXBTSA-N
MW228.26 g/mol
LogP1.58
Rot. Bonds1

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

methyl (1S,3S,5R,7S)-3-fluoro-5-hydroxyadamantane-1-carboxylate (PubChem CID 101010406) has the molecular formula C12H17FO3 and a molecular weight of 228.26 g/mol. Its IUPAC name is methyl (1S,3S,5R,7S)-3-fluoro-5-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,5R,7S)-3-fluoro-5-hydroxyadamantane-1-carboxylate
PubChem CID101010406
Molecular FormulaC12H17FO3
Molecular Weight228.26 g/mol
Exact Mass228.12
IUPAC Namemethyl (1S,3S,5R,7S)-3-fluoro-5-hydroxyadamantane-1-carboxylate
SMILESCOC(=O)[C@]12C[C@H]3C[C@](O)(C[C@](F)(C3)C1)C2
InChIInChI=1S/C12H17FO3/c1-16-9(14)10-2-8-3-11(13,5-10)7-12(15,4-8)6-10/h8,15H,2-7H2,1H3/t8-,10-,11+,12-/m1/s1
InChIKeyZUIWVWSNQULHGI-KXGXSXBTSA-N
XLogP1.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Hydroxyadamantane-1-carboxylic acid
CID 2736518
(3-Ethyl-1-adamantyl)acetic acid
CID 3855143
3-Methyl-1-adamantaneacetic acid
CID 85698
1-Acetyl-3-hydroxyadamantane
CID 591896
3,5-Dihydroxyadamantane-1-carboxylic acid
CID 12010647
3-Hydroxy-5,7-dimethyladamantane-1-carboxylic acid
CID 14092083
Methyl 3-hydroxyadamantane-1-carboxylate
CID 144304
2-(3,5-Dimethyladamantan-1-yl)acetic acid
CID 4067589
4-(Adamantan-1-yl)-2-methylbutanoic acid
CID 75972515
Methyl 3-fluoroadamantane-1-carboxylate
CID 10262600
3-Fluoro-5,7-dimethyladamantane-1-carboxylic acid
CID 53683219
1-Carboxy-3-adamantanol
CID 677006

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,5R,7S)-3-fluoro-5-hydroxyadamantane-1-carboxylate?
The IUPAC name of methyl (1S,3S,5R,7S)-3-fluoro-5-hydroxyadamantane-1-carboxylate (CID 101010406) is methyl (1S,3S,5R,7S)-3-fluoro-5-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for methyl (1S,3S,5R,7S)-3-fluoro-5-hydroxyadamantane-1-carboxylate?
The canonical SMILES for methyl (1S,3S,5R,7S)-3-fluoro-5-hydroxyadamantane-1-carboxylate is COC(=O)[C@]12C[C@H]3C[C@](O)(C[C@](F)(C3)C1)C2.
What is the InChIKey of methyl (1S,3S,5R,7S)-3-fluoro-5-hydroxyadamantane-1-carboxylate?
The InChIKey is ZUIWVWSNQULHGI-KXGXSXBTSA-N. The full InChI is InChI=1S/C12H17FO3/c1-16-9(14)10-2-8-3-11(13,5-10)7-12(15,4-8)6-10/h8,15H,2-7H2,1H3/t8-,10-,11+,12-/m1/s1.
What are the key properties of methyl (1S,3S,5R,7S)-3-fluoro-5-hydroxyadamantane-1-carboxylate?
methyl (1S,3S,5R,7S)-3-fluoro-5-hydroxyadamantane-1-carboxylate has a molecular weight of 228.26 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,5R,7S)-3-fluoro-5-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 101010406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).