(3-chlorophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate

C17H18Cl2O2 — CID 8766053

IUPAC(3-chlorophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESO=C(Oc1cccc(Cl)c1)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C17H18Cl2O2/c18-13-2-1-3-14(5-13)21-15(20)16-6-11-4-12(7-16)9-17(19,8-11)10-16/h1-3,5,11-12H,4,6-10H2/t11-,12+,16?,17?
InChIKeyNVAARTHMDMFSKQ-GKUGFIGPSA-N
MW325.23 g/mol
LogP4.82
Rot. Bonds2

About (3-chlorophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate

(3-chlorophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate (PubChem CID 8766053) has the molecular formula C17H18Cl2O2 and a molecular weight of 325.23 g/mol. Its IUPAC name is (3-chlorophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name(3-chlorophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate
PubChem CID8766053
Molecular FormulaC17H18Cl2O2
Molecular Weight325.23 g/mol
Exact Mass324.07
IUPAC Name(3-chlorophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESO=C(Oc1cccc(Cl)c1)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C17H18Cl2O2/c18-13-2-1-3-14(5-13)21-15(20)16-6-11-4-12(7-16)9-17(19,8-11)10-16/h1-3,5,11-12H,4,6-10H2/t11-,12+,16?,17?
InChIKeyNVAARTHMDMFSKQ-GKUGFIGPSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate?
The IUPAC name of (3-chlorophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate (CID 8766053) is (3-chlorophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate.
What is the SMILES notation for (3-chlorophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate?
The canonical SMILES for (3-chlorophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate is O=C(Oc1cccc(Cl)c1)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2.
What is the InChIKey of (3-chlorophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate?
The InChIKey is NVAARTHMDMFSKQ-GKUGFIGPSA-N. The full InChI is InChI=1S/C17H18Cl2O2/c18-13-2-1-3-14(5-13)21-15(20)16-6-11-4-12(7-16)9-17(19,8-11)10-16/h1-3,5,11-12H,4,6-10H2/t11-,12+,16?,17?.
What are the key properties of (3-chlorophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate?
(3-chlorophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate has a molecular weight of 325.23 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 8766053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).