(4-cyanophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate

C18H18BrNO2 — CID 7741448

IUPAC(4-cyanophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate
SMILESN#Cc1ccc(OC(=O)C23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1
InChIInChI=1S/C18H18BrNO2/c19-18-8-13-5-14(9-18)7-17(6-13,11-18)16(21)22-15-3-1-12(10-20)2-4-15/h1-4,13-14H,5-9,11H2/t13-,14+,17?,18?
InChIKeyKNCRWRFWDVYNQT-MWABVPJASA-N
MW360.25 g/mol
LogP4.20
Rot. Bonds2

About (4-cyanophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate

(4-cyanophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate (PubChem CID 7741448) has the molecular formula C18H18BrNO2 and a molecular weight of 360.25 g/mol. Its IUPAC name is (4-cyanophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate
PubChem CID7741448
Molecular FormulaC18H18BrNO2
Molecular Weight360.25 g/mol
Exact Mass359.05
IUPAC Name(4-cyanophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate
SMILESN#Cc1ccc(OC(=O)C23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1
InChIInChI=1S/C18H18BrNO2/c19-18-8-13-5-14(9-18)7-17(6-13,11-18)16(21)22-15-3-1-12(10-20)2-4-15/h1-4,13-14H,5-9,11H2/t13-,14+,17?,18?
InChIKeyKNCRWRFWDVYNQT-MWABVPJASA-N
XLogP4.20
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 54.20
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 (4-cyanophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate?
The IUPAC name of (4-cyanophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate (CID 7741448) is (4-cyanophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate.
What is the SMILES notation for (4-cyanophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate?
The canonical SMILES for (4-cyanophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate is N#Cc1ccc(OC(=O)C23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1.
What is the InChIKey of (4-cyanophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate?
The InChIKey is KNCRWRFWDVYNQT-MWABVPJASA-N. The full InChI is InChI=1S/C18H18BrNO2/c19-18-8-13-5-14(9-18)7-17(6-13,11-18)16(21)22-15-3-1-12(10-20)2-4-15/h1-4,13-14H,5-9,11H2/t13-,14+,17?,18?.
What are the key properties of (4-cyanophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate?
(4-cyanophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate has a molecular weight of 360.25 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 7741448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).