3-[(5R,7R)-3-hydroxy-1-adamantyl]propanoic acid

C13H20O3 — CID 6928724

IUPAC3-[(5R,7R)-3-hydroxy-1-adamantyl]propanoic acid
SMILESO=C(O)CCC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C13H20O3/c14-11(15)1-2-12-4-9-3-10(5-12)7-13(16,6-9)8-12/h9-10,16H,1-8H2,(H,14,15)/t9-,10-,12?,13?/m1/s1
InChIKeyCKPYPBHTUFDNQS-ITSCGTHASA-N
MW224.30 g/mol
LogP2.18
Rot. Bonds3

About 3-[(5R,7R)-3-hydroxy-1-adamantyl]propanoic acid

3-[(5R,7R)-3-hydroxy-1-adamantyl]propanoic acid (PubChem CID 6928724) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-[(5R,7R)-3-hydroxy-1-adamantyl]propanoic acid.

Molecular Properties

Compound Name3-[(5R,7R)-3-hydroxy-1-adamantyl]propanoic acid
PubChem CID6928724
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name3-[(5R,7R)-3-hydroxy-1-adamantyl]propanoic acid
SMILESO=C(O)CCC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C13H20O3/c14-11(15)1-2-12-4-9-3-10(5-12)7-13(16,6-9)8-12/h9-10,16H,1-8H2,(H,14,15)/t9-,10-,12?,13?/m1/s1
InChIKeyCKPYPBHTUFDNQS-ITSCGTHASA-N
XLogP2.18
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromo-1-adamantyl)propanoic acid
CID 2802822
(5S,7R)-3-propyladamantan-1-ol
CID 1225075
3-butyladamantan-1-ol
CID 71257981
N-(2-fluorophenyl)-3-(3-hydroxy-1-adamantyl)propanamide
CID 158486688
3-(1-bicyclo[2.2.1]heptanyl)propanoic acid
CID 70398631
2-(3-hydroxy-1-adamantyl)-N-phenylacetamide
CID 18104229
(5S,7R)-3-prop-2-enyladamantan-1-ol
CID 102058393
3-[(1S,5R)-3-amino-5-(2-carboxyethyl)-1-adamantyl]propanoic acid;hydrochloride
CID 72702350
3-(3-bromo-1-adamantyl)propanoate
CID 3354667
3-(chloromethoxymethyl)adamantan-1-ol
CID 58669022
2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-prop-2-enylacetamide
CID 9207685
3-(4-hydroxybut-2-enyl)adamantan-1-ol
CID 141155060

Frequently Asked Questions

What is the IUPAC name of 3-[(5R,7R)-3-hydroxy-1-adamantyl]propanoic acid?
The IUPAC name of 3-[(5R,7R)-3-hydroxy-1-adamantyl]propanoic acid (CID 6928724) is 3-[(5R,7R)-3-hydroxy-1-adamantyl]propanoic acid.
What is the SMILES notation for 3-[(5R,7R)-3-hydroxy-1-adamantyl]propanoic acid?
The canonical SMILES for 3-[(5R,7R)-3-hydroxy-1-adamantyl]propanoic acid is O=C(O)CCC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2.
What is the InChIKey of 3-[(5R,7R)-3-hydroxy-1-adamantyl]propanoic acid?
The InChIKey is CKPYPBHTUFDNQS-ITSCGTHASA-N. The full InChI is InChI=1S/C13H20O3/c14-11(15)1-2-12-4-9-3-10(5-12)7-13(16,6-9)8-12/h9-10,16H,1-8H2,(H,14,15)/t9-,10-,12?,13?/m1/s1.
What are the key properties of 3-[(5R,7R)-3-hydroxy-1-adamantyl]propanoic acid?
3-[(5R,7R)-3-hydroxy-1-adamantyl]propanoic acid has a molecular weight of 224.30 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R,7R)-3-hydroxy-1-adamantyl]propanoic acid is sourced from PubChem (CID 6928724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).