(5R,7R)-3-chloroadamantane-1-carboxylic acid

C11H15ClO2 — CID 6361268

IUPAC(5R,7R)-3-chloroadamantane-1-carboxylic acid
SMILESO=C(O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C11H15ClO2/c12-11-4-7-1-8(5-11)3-10(2-7,6-11)9(13)14/h7-8H,1-6H2,(H,13,14)/t7-,8-,10?,11?/m1/s1
InChIKeyGMOBHRQSNDDZAD-YJTAMFCSSA-N
MW214.69 g/mol
LogP2.65
Rot. Bonds1

About (5R,7R)-3-chloroadamantane-1-carboxylic acid

(5R,7R)-3-chloroadamantane-1-carboxylic acid (PubChem CID 6361268) has the molecular formula C11H15ClO2 and a molecular weight of 214.69 g/mol. Its IUPAC name is (5R,7R)-3-chloroadamantane-1-carboxylic acid.

Molecular Properties

Compound Name(5R,7R)-3-chloroadamantane-1-carboxylic acid
PubChem CID6361268
Molecular FormulaC11H15ClO2
Molecular Weight214.69 g/mol
Exact Mass214.08
IUPAC Name(5R,7R)-3-chloroadamantane-1-carboxylic acid
SMILESO=C(O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C11H15ClO2/c12-11-4-7-1-8(5-11)3-10(2-7,6-11)9(13)14/h7-8H,1-6H2,(H,13,14)/t7-,8-,10?,11?/m1/s1
InChIKeyGMOBHRQSNDDZAD-YJTAMFCSSA-N
XLogP2.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.69
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-chloroadamantane-1-carboxylic acid?
The IUPAC name of (5R,7R)-3-chloroadamantane-1-carboxylic acid (CID 6361268) is (5R,7R)-3-chloroadamantane-1-carboxylic acid.
What is the SMILES notation for (5R,7R)-3-chloroadamantane-1-carboxylic acid?
The canonical SMILES for (5R,7R)-3-chloroadamantane-1-carboxylic acid is O=C(O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2.
What is the InChIKey of (5R,7R)-3-chloroadamantane-1-carboxylic acid?
The InChIKey is GMOBHRQSNDDZAD-YJTAMFCSSA-N. The full InChI is InChI=1S/C11H15ClO2/c12-11-4-7-1-8(5-11)3-10(2-7,6-11)9(13)14/h7-8H,1-6H2,(H,13,14)/t7-,8-,10?,11?/m1/s1.
What are the key properties of (5R,7R)-3-chloroadamantane-1-carboxylic acid?
(5R,7R)-3-chloroadamantane-1-carboxylic acid has a molecular weight of 214.69 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-chloroadamantane-1-carboxylic acid is sourced from PubChem (CID 6361268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).