(5S,7R)-3-bromo-N-tert-butyladamantane-1-carboxamide

C15H24BrNO — CID 7914397

IUPAC(5S,7R)-3-bromo-N-tert-butyladamantane-1-carboxamide
SMILESCC(C)(C)NC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C15H24BrNO/c1-13(2,3)17-12(18)14-5-10-4-11(6-14)8-15(16,7-10)9-14/h10-11H,4-9H2,1-3H3,(H,17,18)/t10-,11+,14?,15?
InChIKeyWJAOSEXVHWMLBF-MPLXBHQASA-N
MW314.27 g/mol
LogP3.63
Rot. Bonds1

About (5S,7R)-3-bromo-N-tert-butyladamantane-1-carboxamide

(5S,7R)-3-bromo-N-tert-butyladamantane-1-carboxamide (PubChem CID 7914397) has the molecular formula C15H24BrNO and a molecular weight of 314.27 g/mol. Its IUPAC name is (5S,7R)-3-bromo-N-tert-butyladamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-bromo-N-tert-butyladamantane-1-carboxamide
PubChem CID7914397
Molecular FormulaC15H24BrNO
Molecular Weight314.27 g/mol
Exact Mass313.10
IUPAC Name(5S,7R)-3-bromo-N-tert-butyladamantane-1-carboxamide
SMILESCC(C)(C)NC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C15H24BrNO/c1-13(2,3)17-12(18)14-5-10-4-11(6-14)8-15(16,7-10)9-14/h10-11H,4-9H2,1-3H3,(H,17,18)/t10-,11+,14?,15?
InChIKeyWJAOSEXVHWMLBF-MPLXBHQASA-N
XLogP3.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 53.63
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 (5S,7R)-3-bromo-N-tert-butyladamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-bromo-N-tert-butyladamantane-1-carboxamide (CID 7914397) is (5S,7R)-3-bromo-N-tert-butyladamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-bromo-N-tert-butyladamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-bromo-N-tert-butyladamantane-1-carboxamide is CC(C)(C)NC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2.
What is the InChIKey of (5S,7R)-3-bromo-N-tert-butyladamantane-1-carboxamide?
The InChIKey is WJAOSEXVHWMLBF-MPLXBHQASA-N. The full InChI is InChI=1S/C15H24BrNO/c1-13(2,3)17-12(18)14-5-10-4-11(6-14)8-15(16,7-10)9-14/h10-11H,4-9H2,1-3H3,(H,17,18)/t10-,11+,14?,15?.
What are the key properties of (5S,7R)-3-bromo-N-tert-butyladamantane-1-carboxamide?
(5S,7R)-3-bromo-N-tert-butyladamantane-1-carboxamide has a molecular weight of 314.27 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-bromo-N-tert-butyladamantane-1-carboxamide is sourced from PubChem (CID 7914397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).