(2-cyanophenyl) (5R,7R)-3-chloroadamantane-1-carboxylate

C18H18ClNO2 — CID 98620791

IUPAC(2-cyanophenyl) (5R,7R)-3-chloroadamantane-1-carboxylate
SMILESN#Cc1ccccc1OC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C18H18ClNO2/c19-18-8-12-5-13(9-18)7-17(6-12,11-18)16(21)22-15-4-2-1-3-14(15)10-20/h1-4,12-13H,5-9,11H2/t12-,13-,17?,18?/m1/s1
InChIKeyRROYKAJGFOWLBL-LGBHXNNWSA-N
MW315.80 g/mol
LogP4.04
Rot. Bonds2

About (2-cyanophenyl) (5R,7R)-3-chloroadamantane-1-carboxylate

(2-cyanophenyl) (5R,7R)-3-chloroadamantane-1-carboxylate (PubChem CID 98620791) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is (2-cyanophenyl) (5R,7R)-3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name(2-cyanophenyl) (5R,7R)-3-chloroadamantane-1-carboxylate
PubChem CID98620791
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Name(2-cyanophenyl) (5R,7R)-3-chloroadamantane-1-carboxylate
SMILESN#Cc1ccccc1OC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C18H18ClNO2/c19-18-8-12-5-13(9-18)7-17(6-12,11-18)16(21)22-15-4-2-1-3-14(15)10-20/h1-4,12-13H,5-9,11H2/t12-,13-,17?,18?/m1/s1
InChIKeyRROYKAJGFOWLBL-LGBHXNNWSA-N
XLogP4.04
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2-cyanophenyl) (5R,7R)-3-chloroadamantane-1-carboxylate?
The IUPAC name of (2-cyanophenyl) (5R,7R)-3-chloroadamantane-1-carboxylate (CID 98620791) is (2-cyanophenyl) (5R,7R)-3-chloroadamantane-1-carboxylate.
What is the SMILES notation for (2-cyanophenyl) (5R,7R)-3-chloroadamantane-1-carboxylate?
The canonical SMILES for (2-cyanophenyl) (5R,7R)-3-chloroadamantane-1-carboxylate is N#Cc1ccccc1OC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2.
What is the InChIKey of (2-cyanophenyl) (5R,7R)-3-chloroadamantane-1-carboxylate?
The InChIKey is RROYKAJGFOWLBL-LGBHXNNWSA-N. The full InChI is InChI=1S/C18H18ClNO2/c19-18-8-12-5-13(9-18)7-17(6-12,11-18)16(21)22-15-4-2-1-3-14(15)10-20/h1-4,12-13H,5-9,11H2/t12-,13-,17?,18?/m1/s1.
What are the key properties of (2-cyanophenyl) (5R,7R)-3-chloroadamantane-1-carboxylate?
(2-cyanophenyl) (5R,7R)-3-chloroadamantane-1-carboxylate has a molecular weight of 315.80 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl) (5R,7R)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 98620791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).