(5S,7R)-3-bromo-N-(2-methylbutan-2-yl)adamantane-1-carboxamide

C16H26BrNO — CID 7700998

IUPAC(5S,7R)-3-bromo-N-(2-methylbutan-2-yl)adamantane-1-carboxamide
SMILESCCC(C)(C)NC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C16H26BrNO/c1-4-14(2,3)18-13(19)15-6-11-5-12(7-15)9-16(17,8-11)10-15/h11-12H,4-10H2,1-3H3,(H,18,19)/t11-,12+,15?,16?
InChIKeyPADMMFBFOKXRID-RJAIZQQDSA-N
MW328.29 g/mol
LogP4.03
Rot. Bonds3

About (5S,7R)-3-bromo-N-(2-methylbutan-2-yl)adamantane-1-carboxamide

(5S,7R)-3-bromo-N-(2-methylbutan-2-yl)adamantane-1-carboxamide (PubChem CID 7700998) has the molecular formula C16H26BrNO and a molecular weight of 328.29 g/mol. Its IUPAC name is (5S,7R)-3-bromo-N-(2-methylbutan-2-yl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-bromo-N-(2-methylbutan-2-yl)adamantane-1-carboxamide
PubChem CID7700998
Molecular FormulaC16H26BrNO
Molecular Weight328.29 g/mol
Exact Mass327.12
IUPAC Name(5S,7R)-3-bromo-N-(2-methylbutan-2-yl)adamantane-1-carboxamide
SMILESCCC(C)(C)NC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C16H26BrNO/c1-4-14(2,3)18-13(19)15-6-11-5-12(7-15)9-16(17,8-11)10-15/h11-12H,4-10H2,1-3H3,(H,18,19)/t11-,12+,15?,16?
InChIKeyPADMMFBFOKXRID-RJAIZQQDSA-N
XLogP4.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 54.03
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-(2-methylbutan-2-yl)adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-bromo-N-(2-methylbutan-2-yl)adamantane-1-carboxamide (CID 7700998) is (5S,7R)-3-bromo-N-(2-methylbutan-2-yl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-bromo-N-(2-methylbutan-2-yl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-bromo-N-(2-methylbutan-2-yl)adamantane-1-carboxamide is CCC(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-(2-methylbutan-2-yl)adamantane-1-carboxamide?
The InChIKey is PADMMFBFOKXRID-RJAIZQQDSA-N. The full InChI is InChI=1S/C16H26BrNO/c1-4-14(2,3)18-13(19)15-6-11-5-12(7-15)9-16(17,8-11)10-15/h11-12H,4-10H2,1-3H3,(H,18,19)/t11-,12+,15?,16?.
What are the key properties of (5S,7R)-3-bromo-N-(2-methylbutan-2-yl)adamantane-1-carboxamide?
(5S,7R)-3-bromo-N-(2-methylbutan-2-yl)adamantane-1-carboxamide has a molecular weight of 328.29 g/mol, XLogP of 4.03, 3 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-(2-methylbutan-2-yl)adamantane-1-carboxamide is sourced from PubChem (CID 7700998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).