(5S,7R)-N-benzyl-3-bromoadamantane-1-carboxamide

C18H22BrNO — CID 2384610

IUPAC(5S,7R)-N-benzyl-3-bromoadamantane-1-carboxamide
SMILESO=C(NCc1ccccc1)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C18H22BrNO/c19-18-9-14-6-15(10-18)8-17(7-14,12-18)16(21)20-11-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H,20,21)/t14-,15+,17?,18?
InChIKeySLYIFTMFXFYPBW-BXXOZEPKSA-N
MW348.28 g/mol
LogP4.04
Rot. Bonds3

About (5S,7R)-N-benzyl-3-bromoadamantane-1-carboxamide

(5S,7R)-N-benzyl-3-bromoadamantane-1-carboxamide (PubChem CID 2384610) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is (5S,7R)-N-benzyl-3-bromoadamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-N-benzyl-3-bromoadamantane-1-carboxamide
PubChem CID2384610
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC Name(5S,7R)-N-benzyl-3-bromoadamantane-1-carboxamide
SMILESO=C(NCc1ccccc1)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C18H22BrNO/c19-18-9-14-6-15(10-18)8-17(7-14,12-18)16(21)20-11-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H,20,21)/t14-,15+,17?,18?
InChIKeySLYIFTMFXFYPBW-BXXOZEPKSA-N
XLogP4.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(benzylsulfamoyl)ethyl]-3-bromoadamantane-1-carboxamide
CID 55795509
3-bromo-N-(furan-2-ylmethyl)adamantane-1-carboxamide
CID 78533747
(5R,7R)-3-bromo-N-[(2S)-2-(dimethylamino)-2-phenylethyl]adamantane-1-carboxamide
CID 99848104
(5R,7R)-3-bromo-N-[2-(4-hydroxyphenyl)ethyl]adamantane-1-carboxamide
CID 98471165
3-bromo-N-[2-(2-fluorophenyl)ethyl]adamantane-1-carboxamide
CID 102603623
3-bromo-N-[(3-methylthiophen-2-yl)methyl]adamantane-1-carboxamide
CID 134056530
N'-(3-bromoadamantane-1-carbonyl)furan-2-carbohydrazide
CID 4842706
3-bromo-N-[(3-methoxy-4-propoxyphenyl)methyl]adamantane-1-carboxamide
CID 55632666
3-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]adamantane-1-carboxamide
CID 24549089
(5R,7R)-N-(1-adamantylmethyl)-3-bromoadamantane-1-carboxamide
CID 98385845
(5S,7R)-3-chloro-N-[(4-methylphenyl)methyl]adamantane-1-carboxamide
CID 7916897
(5R,7R)-3-chloro-N-[(4-fluorophenyl)methyl]adamantane-1-carboxamide
CID 98368951

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-N-benzyl-3-bromoadamantane-1-carboxamide?
The IUPAC name of (5S,7R)-N-benzyl-3-bromoadamantane-1-carboxamide (CID 2384610) is (5S,7R)-N-benzyl-3-bromoadamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-N-benzyl-3-bromoadamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-N-benzyl-3-bromoadamantane-1-carboxamide is O=C(NCc1ccccc1)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2.
What is the InChIKey of (5S,7R)-N-benzyl-3-bromoadamantane-1-carboxamide?
The InChIKey is SLYIFTMFXFYPBW-BXXOZEPKSA-N. The full InChI is InChI=1S/C18H22BrNO/c19-18-9-14-6-15(10-18)8-17(7-14,12-18)16(21)20-11-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H,20,21)/t14-,15+,17?,18?.
What are the key properties of (5S,7R)-N-benzyl-3-bromoadamantane-1-carboxamide?
(5S,7R)-N-benzyl-3-bromoadamantane-1-carboxamide has a molecular weight of 348.28 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-N-benzyl-3-bromoadamantane-1-carboxamide is sourced from PubChem (CID 2384610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).