(2S)-2-(3,5-difluoro-1-adamantyl)propanoic acid;(2S)-2-(3,5-dihydroxy-1-adamantyl)propanoic acid;methyl (2S)-2-(3,5-difluoro-1-adamantyl)propanoate;methyl (2S)-2-(3,5-dihydroxy-1-adamantyl)propanoate

C54H80F4O12 — CID 158407667

IUPAC(2S)-2-(3,5-difluoro-1-adamantyl)propanoic acid;(2S)-2-(3,5-dihydroxy-1-adamantyl)propanoic acid;methyl (2S)-2-(3,5-difluoro-1-adamantyl)propanoate;methyl (2S)-2-(3,5-dihydroxy-1-adamantyl)propanoate
SMILESCOC(=O)[C@@H](C)C12CC3CC(F)(CC(F)(C3)C1)C2.COC(=O)[C@@H](C)C12CC3CC(O)(CC(O)(C3)C1)C2.C[C@H](C(=O)O)C12CC3CC(F)(CC(F)(C3)C1)C2.C[C@H](C(=O)O)C12CC3CC(O)(CC(O)(C3)C1)C2
InChIInChI=1S/C14H20F2O2.C14H22O4.C13H18F2O2.C13H20O4/c1-9(11(17)18-2)12-3-10-4-13(15,6-12)8-14(16,5-10)7-12;1-9(11(15)18-2)12-3-10-4-13(16,6-12)8-14(17,5-10)7-12;1-8(10(16)17)11-2-9-3-12(14,5-11)7-13(15,4-9)6-11;1-8(10(14)15)11-2-9-3-12(16,5-11)7-13(17,4-9)6-11/h9-10H,3-8H2,1-2H3;9-10,16-17H,3-8H2,1-2H3;8-9H,2-7H2,1H3,(H,16,17);8-9,16-17H,2-7H2,1H3,(H,14,15)/t2*9-,10?,12?,13?,14?;2*8-,9?,11?,12?,13?/m1111/s1
InChIKeyGYXCIBSDVRLEIF-HHUPTOEOSA-N
MW997.21 g/mol
LogP8.70
Rot. Bonds8

About (2S)-2-(3,5-difluoro-1-adamantyl)propanoic acid;(2S)-2-(3,5-dihydroxy-1-adamantyl)propanoic acid;methyl (2S)-2-(3,5-difluoro-1-adamantyl)propanoate;methyl (2S)-2-(3,5-dihydroxy-1-adamantyl)propanoate

(2S)-2-(3,5-difluoro-1-adamantyl)propanoic acid;(2S)-2-(3,5-dihydroxy-1-adamantyl)propanoic acid;methyl (2S)-2-(3,5-difluoro-1-adamantyl)propanoate;methyl (2S)-2-(3,5-dihydroxy-1-adamantyl)propanoate (PubChem CID 158407667) has the molecular formula C54H80F4O12 and a molecular weight of 997.21 g/mol. Its IUPAC name is (2S)-2-(3,5-difluoro-1-adamantyl)propanoic acid;(2S)-2-(3,5-dihydroxy-1-adamantyl)propanoic acid;methyl (2S)-2-(3,5-difluoro-1-adamantyl)propanoate;methyl (2S)-2-(3,5-dihydroxy-1-adamantyl)propanoate.

Molecular Properties

Compound Name(2S)-2-(3,5-difluoro-1-adamantyl)propanoic acid;(2S)-2-(3,5-dihydroxy-1-adamantyl)propanoic acid;methyl (2S)-2-(3,5-difluoro-1-adamantyl)propanoate;methyl (2S)-2-(3,5-dihydroxy-1-adamantyl)propanoate
PubChem CID158407667
Molecular FormulaC54H80F4O12
Molecular Weight997.21 g/mol
Exact Mass996.56
IUPAC Name(2S)-2-(3,5-difluoro-1-adamantyl)propanoic acid;(2S)-2-(3,5-dihydroxy-1-adamantyl)propanoic acid;methyl (2S)-2-(3,5-difluoro-1-adamantyl)propanoate;methyl (2S)-2-(3,5-dihydroxy-1-adamantyl)propanoate
SMILESCOC(=O)[C@@H](C)C12CC3CC(F)(CC(F)(C3)C1)C2.COC(=O)[C@@H](C)C12CC3CC(O)(CC(O)(C3)C1)C2.C[C@H](C(=O)O)C12CC3CC(F)(CC(F)(C3)C1)C2.C[C@H](C(=O)O)C12CC3CC(O)(CC(O)(C3)C1)C2
InChIInChI=1S/C14H20F2O2.C14H22O4.C13H18F2O2.C13H20O4/c1-9(11(17)18-2)12-3-10-4-13(15,6-12)8-14(16,5-10)7-12;1-9(11(15)18-2)12-3-10-4-13(16,6-12)8-14(17,5-10)7-12;1-8(10(16)17)11-2-9-3-12(14,5-11)7-13(15,4-9)6-11;1-8(10(14)15)11-2-9-3-12(16,5-11)7-13(17,4-9)6-11/h9-10H,3-8H2,1-2H3;9-10,16-17H,3-8H2,1-2H3;8-9H,2-7H2,1H3,(H,16,17);8-9,16-17H,2-7H2,1H3,(H,14,15)/t2*9-,10?,12?,13?,14?;2*8-,9?,11?,12?,13?/m1111/s1
InChIKeyGYXCIBSDVRLEIF-HHUPTOEOSA-N
XLogP8.70
TPSA208.12 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.21
LogP ≤ 58.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-difluoro-1-adamantyl)propanoic acid;(2S)-2-(3,5-dihydroxy-1-adamantyl)propanoic acid;methyl (2S)-2-(3,5-difluoro-1-adamantyl)propanoate;methyl (2S)-2-(3,5-dihydroxy-1-adamantyl)propanoate?
The IUPAC name of (2S)-2-(3,5-difluoro-1-adamantyl)propanoic acid;(2S)-2-(3,5-dihydroxy-1-adamantyl)propanoic acid;methyl (2S)-2-(3,5-difluoro-1-adamantyl)propanoate;methyl (2S)-2-(3,5-dihydroxy-1-adamantyl)propanoate (CID 158407667) is (2S)-2-(3,5-difluoro-1-adamantyl)propanoic acid;(2S)-2-(3,5-dihydroxy-1-adamantyl)propanoic acid;methyl (2S)-2-(3,5-difluoro-1-adamantyl)propanoate;methyl (2S)-2-(3,5-dihydroxy-1-adamantyl)propanoate.
What is the SMILES notation for (2S)-2-(3,5-difluoro-1-adamantyl)propanoic acid;(2S)-2-(3,5-dihydroxy-1-adamantyl)propanoic acid;methyl (2S)-2-(3,5-difluoro-1-adamantyl)propanoate;methyl (2S)-2-(3,5-dihydroxy-1-adamantyl)propanoate?
The canonical SMILES for (2S)-2-(3,5-difluoro-1-adamantyl)propanoic acid;(2S)-2-(3,5-dihydroxy-1-adamantyl)propanoic acid;methyl (2S)-2-(3,5-difluoro-1-adamantyl)propanoate;methyl (2S)-2-(3,5-dihydroxy-1-adamantyl)propanoate is COC(=O)[C@@H](C)C12CC3CC(F)(CC(F)(C3)C1)C2.COC(=O)[C@@H](C)C12CC3CC(O)(CC(O)(C3)C1)C2.C[C@H](C(=O)O)C12CC3CC(F)(CC(F)(C3)C1)C2.C[C@H](C(=O)O)C12CC3CC(O)(CC(O)(C3)C1)C2.
What is the InChIKey of (2S)-2-(3,5-difluoro-1-adamantyl)propanoic acid;(2S)-2-(3,5-dihydroxy-1-adamantyl)propanoic acid;methyl (2S)-2-(3,5-difluoro-1-adamantyl)propanoate;methyl (2S)-2-(3,5-dihydroxy-1-adamantyl)propanoate?
The InChIKey is GYXCIBSDVRLEIF-HHUPTOEOSA-N. The full InChI is InChI=1S/C14H20F2O2.C14H22O4.C13H18F2O2.C13H20O4/c1-9(11(17)18-2)12-3-10-4-13(15,6-12)8-14(16,5-10)7-12;1-9(11(15)18-2)12-3-10-4-13(16,6-12)8-14(17,5-10)7-12;1-8(10(16)17)11-2-9-3-12(14,5-11)7-13(15,4-9)6-11;1-8(10(14)15)11-2-9-3-12(16,5-11)7-13(17,4-9)6-11/h9-10H,3-8H2,1-2H3;9-10,16-17H,3-8H2,1-2H3;8-9H,2-7H2,1H3,(H,16,17);8-9,16-17H,2-7H2,1H3,(H,14,15)/t2*9-,10?,12?,13?,14?;2*8-,9?,11?,12?,13?/m1111/s1.
What are the key properties of (2S)-2-(3,5-difluoro-1-adamantyl)propanoic acid;(2S)-2-(3,5-dihydroxy-1-adamantyl)propanoic acid;methyl (2S)-2-(3,5-difluoro-1-adamantyl)propanoate;methyl (2S)-2-(3,5-dihydroxy-1-adamantyl)propanoate?
(2S)-2-(3,5-difluoro-1-adamantyl)propanoic acid;(2S)-2-(3,5-dihydroxy-1-adamantyl)propanoic acid;methyl (2S)-2-(3,5-difluoro-1-adamantyl)propanoate;methyl (2S)-2-(3,5-dihydroxy-1-adamantyl)propanoate has a molecular weight of 997.21 g/mol, XLogP of 8.70, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,5-difluoro-1-adamantyl)propanoic acid;(2S)-2-(3,5-dihydroxy-1-adamantyl)propanoic acid;methyl (2S)-2-(3,5-difluoro-1-adamantyl)propanoate;methyl (2S)-2-(3,5-dihydroxy-1-adamantyl)propanoate is sourced from PubChem (CID 158407667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).